GENERAL INFO

Title: 000148407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 Cl 1 N 1 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: -1167.85422717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6323 1.0682 0.2112 1.2592

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4133 -105.1142 -115.4740 2.8562 -0.1459 1.8262

JOB |

Energies

Energy Value Units
SCF Done: -1167.85427365 Eh
Zero-point correction 0.229966 Eh
Thermal correction to Energy 0.244761 Eh
Thermal correction to Enthalpy 0.245705 Eh
Thermal correction to Gibbs Free Energy 0.186584 Eh
Sum of electronic and zero-point Energies -1167.624308 Eh
Sum of electronic and thermal Energies -1167.609512 Eh
Sum of electronic and thermal Enthalpies -1167.608568 Eh
Sum of electronic and thermal Free Energies -1167.667689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5113 -1.1504 0.0198 1.2591

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2619 -105.7203 -115.8204 -1.9221 0.0691 0.0372

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