GENERAL INFO

Title: 000153440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Cl 1 N 1 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: -1126.30580889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6687 2.6540 -0.5786 7.2007

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5821 -94.6765 -95.8450 4.5676 11.4413 0.6504

JOB |

Energies

Energy Value Units
SCF Done: -1126.30582848 Eh
Zero-point correction 0.167956 Eh
Thermal correction to Energy 0.181435 Eh
Thermal correction to Enthalpy 0.182380 Eh
Thermal correction to Gibbs Free Energy 0.125622 Eh
Sum of electronic and zero-point Energies -1126.137872 Eh
Sum of electronic and thermal Energies -1126.124393 Eh
Sum of electronic and thermal Enthalpies -1126.123449 Eh
Sum of electronic and thermal Free Energies -1126.180206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9458 -1.9002 -0.0119 7.2011

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5833 -94.9989 -96.0103 -5.1028 -12.9920 -0.6307

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