GENERAL INFO

Title: 000008327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1202.54607599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7718 -3.0498 0.0020 4.1212

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3375 -114.5575 -113.3993 -6.7921 -0.0045 -0.0057

JOB |

Energies

Energy Value Units
SCF Done: -1202.54591800 Eh
Zero-point correction 0.183671 Eh
Thermal correction to Energy 0.197424 Eh
Thermal correction to Enthalpy 0.198368 Eh
Thermal correction to Gibbs Free Energy 0.142503 Eh
Sum of electronic and zero-point Energies -1202.362247 Eh
Sum of electronic and thermal Energies -1202.348494 Eh
Sum of electronic and thermal Enthalpies -1202.347550 Eh
Sum of electronic and thermal Free Energies -1202.403415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2624 2.5184 0.0020 4.1213

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2340 -110.5852 -113.3953 -11.6663 0.0059 0.0051

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