GENERAL INFO

Title: oxadiargyl_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365339
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H14Cl2N2O3
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: -1835.84810508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1381 -0.5679 0.7129 2.3243

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1419 -146.0054 -146.8550 2.3348 -4.6403 4.5878

JOB |

Energies

Energy Value Units
SCF Done: -1835.84810508 Eh
Zero-point correction 0.265525 Eh
Thermal correction to Energy 0.287205 Eh
Thermal correction to Enthalpy 0.288149 Eh
Thermal correction to Gibbs Free Energy 0.212660 Eh
Sum of electronic and zero-point Energies -1835.582580 Eh
Sum of electronic and thermal Energies -1835.560900 Eh
Sum of electronic and thermal Enthalpies -1835.559956 Eh
Sum of electronic and thermal Free Energies -1835.635445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1381 -0.5679 0.7129 2.3243

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1419 -146.0054 -146.8550 2.3348 -4.6403 4.5878

JOB |

Energies

Energy Value Units
SCF Done: -1835.84810508 Eh

Energy Value Units
HF -1835.8481051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1381 -0.5679 0.7129 2.3243

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1419 -146.0054 -146.8550 2.3348 -4.6403 4.5878

JOB |

Energies

Energy Value Units
SCF Done: -1835.84810508 Eh

Energy Value Units
HF -1835.8481051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1381 -0.5679 0.7129 2.3243

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1419 -146.0054 -146.8550 2.3348 -4.6403 4.5878

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1835.92450171 Eh

Energy Value Units
HF -1835.9245017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1782 -0.5462 0.8063 2.3860

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8463 -145.7090 -146.0652 2.1681 -4.1383 4.4743

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