GENERAL INFO

Title: 000059157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 Cl 1 N 2 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1412.42860651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1652 0.4061 1.4590 2.6423

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9114 -137.2713 -142.0076 2.5607 22.9815 5.3376

JOB |

Energies

Energy Value Units
SCF Done: -1412.42862174 Eh
Zero-point correction 0.267000 Eh
Thermal correction to Energy 0.286161 Eh
Thermal correction to Enthalpy 0.287106 Eh
Thermal correction to Gibbs Free Energy 0.216072 Eh
Sum of electronic and zero-point Energies -1412.161622 Eh
Sum of electronic and thermal Energies -1412.142460 Eh
Sum of electronic and thermal Enthalpies -1412.141516 Eh
Sum of electronic and thermal Free Energies -1412.212550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2725 -1.2054 -0.6029 2.6421

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8346 -131.1090 -144.7028 -19.9877 -10.7863 -3.4013

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