GENERAL INFO

Title: tridiphane_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/256594
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H7Cl5O
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: -2761.72317017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9443 0.2747 1.0907 1.4686

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4395 -131.1043 -129.6207 -2.0113 5.2770 5.3036

JOB |

Energies

Energy Value Units
SCF Done: -2761.72317017 Eh
Zero-point correction 0.146877 Eh
Thermal correction to Energy 0.162565 Eh
Thermal correction to Enthalpy 0.163510 Eh
Thermal correction to Gibbs Free Energy 0.101084 Eh
Sum of electronic and zero-point Energies -2761.576293 Eh
Sum of electronic and thermal Energies -2761.560605 Eh
Sum of electronic and thermal Enthalpies -2761.559660 Eh
Sum of electronic and thermal Free Energies -2761.622086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9443 0.2747 1.0907 1.4687

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4395 -131.1043 -129.6207 -2.0113 5.2770 5.3036

JOB |

Energies

Energy Value Units
SCF Done: -2761.72317017 Eh

Energy Value Units
HF -2761.7231702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9443 0.2747 1.0907 1.4686

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4395 -131.1043 -129.6207 -2.0113 5.2770 5.3036

JOB |

Energies

Energy Value Units
SCF Done: -2761.72317017 Eh

Energy Value Units
HF -2761.7231702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9443 0.2747 1.0907 1.4686

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4395 -131.1043 -129.6207 -2.0113 5.2770 5.3036

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2761.78047515 Eh

Energy Value Units
HF -2761.7804752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9858 0.2702 1.0323 1.4528

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8415 -130.5113 -128.8607 -1.8091 4.8310 4.9585

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