GENERAL INFO

Title: 000157896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Cl 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: -1262.83388473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1715 -0.4776 0.0822 4.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9553 -107.7031 -116.8949 -1.8262 -5.3197 2.1973

JOB |

Energies

Energy Value Units
SCF Done: -1262.83386533 Eh
Zero-point correction 0.219542 Eh
Thermal correction to Energy 0.235537 Eh
Thermal correction to Enthalpy 0.236481 Eh
Thermal correction to Gibbs Free Energy 0.175587 Eh
Sum of electronic and zero-point Energies -1262.614323 Eh
Sum of electronic and thermal Energies -1262.598328 Eh
Sum of electronic and thermal Enthalpies -1262.597384 Eh
Sum of electronic and thermal Free Energies -1262.658278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0677 1.0390 0.0779 4.1990

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6672 -107.1590 -116.5685 1.4720 4.9196 2.7011

Report data Creative Commons License
This HTML file Creative Commons License