GENERAL INFO

Title: Dicofol_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352353
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H9Cl5O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2915.43154985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0759 0.3699 -0.5032 1.2440

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3989 -157.6685 -144.6186 -1.2723 -2.6611 -0.7436

JOB |

Energies

Energy Value Units
SCF Done: -2915.43154985 Eh
Zero-point correction 0.193452 Eh
Thermal correction to Energy 0.211932 Eh
Thermal correction to Enthalpy 0.212876 Eh
Thermal correction to Gibbs Free Energy 0.145243 Eh
Sum of electronic and zero-point Energies -2915.238098 Eh
Sum of electronic and thermal Energies -2915.219618 Eh
Sum of electronic and thermal Enthalpies -2915.218674 Eh
Sum of electronic and thermal Free Energies -2915.286307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0759 0.3699 -0.5032 1.2440

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3989 -157.6685 -144.6186 -1.2723 -2.6611 -0.7436

JOB |

Energies

Energy Value Units
SCF Done: -2915.43154985 Eh

Energy Value Units
HF -2915.4315499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0759 0.3699 -0.5032 1.2440

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3989 -157.6685 -144.6186 -1.2723 -2.6611 -0.7436

JOB |

Energies

Energy Value Units
SCF Done: -2915.43154985 Eh

Energy Value Units
HF -2915.4315499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0759 0.3699 -0.5032 1.2440

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3989 -157.6685 -144.6186 -1.2723 -2.6611 -0.7436

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -2915.49819128 Eh

Energy Value Units
HF -2915.4981913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9918 0.4790 -0.5099 1.2137

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9947 -156.7723 -144.1187 -1.2263 -2.5234 -0.6661

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