GENERAL INFO

Title: 000072767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 Cl 1 N 2 O 1
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: -1184.98977900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5351 -1.0335 -0.4172 13.5809

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1406 -111.7277 -109.9937 -9.5593 5.3329 -3.7863

JOB |

Energies

Energy Value Units
SCF Done: -1184.98974494 Eh
Zero-point correction 0.236405 Eh
Thermal correction to Energy 0.253173 Eh
Thermal correction to Enthalpy 0.254117 Eh
Thermal correction to Gibbs Free Energy 0.190597 Eh
Sum of electronic and zero-point Energies -1184.753340 Eh
Sum of electronic and thermal Energies -1184.736572 Eh
Sum of electronic and thermal Enthalpies -1184.735628 Eh
Sum of electronic and thermal Free Energies -1184.799148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5757 0.3813 -0.0774 13.5813

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5104 -108.4215 -113.7865 -11.6224 0.5381 3.2466

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