GENERAL INFO

Title: 000017937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 Cl 1 N 2 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: -1295.73784966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8063 0.6218 -2.7267 5.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0471 -124.8615 -120.7849 2.9951 -8.7011 0.0667

JOB |

Energies

Energy Value Units
SCF Done: -1295.73785735 Eh
Zero-point correction 0.201382 Eh
Thermal correction to Energy 0.218456 Eh
Thermal correction to Enthalpy 0.219400 Eh
Thermal correction to Gibbs Free Energy 0.153406 Eh
Sum of electronic and zero-point Energies -1295.536475 Eh
Sum of electronic and thermal Energies -1295.519402 Eh
Sum of electronic and thermal Enthalpies -1295.518458 Eh
Sum of electronic and thermal Free Energies -1295.584451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8792 -2.6641 -0.1253 5.5605

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2376 -121.8534 -124.6419 -9.0063 -0.4781 -0.7753

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