GENERAL INFO

Title: 000053704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 Cl 1 N 1 O 3
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: -1280.07570280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9254 2.6743 -1.1817 3.5008

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0191 -102.0488 -117.9015 12.5266 -7.0472 -3.7056

JOB |

Energies

Energy Value Units
SCF Done: -1280.07571124 Eh
Zero-point correction 0.229827 Eh
Thermal correction to Energy 0.247063 Eh
Thermal correction to Enthalpy 0.248007 Eh
Thermal correction to Gibbs Free Energy 0.183989 Eh
Sum of electronic and zero-point Energies -1279.845884 Eh
Sum of electronic and thermal Energies -1279.828649 Eh
Sum of electronic and thermal Enthalpies -1279.827704 Eh
Sum of electronic and thermal Free Energies -1279.891722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9714 2.7686 -0.8376 3.5005

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2889 -100.4215 -118.0557 11.8195 -5.2019 -2.7084

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