GENERAL INFO

Title: 000223483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClO2
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: -1149.62169127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1255 1.0023 -0.0361 2.3502

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9448 -113.6234 -106.3017 -4.0985 -12.4417 5.3109

JOB |

Energies

Energy Value Units
SCF Done: -1149.62168360 Eh
Zero-point correction 0.208688 Eh
Thermal correction to Energy 0.223912 Eh
Thermal correction to Enthalpy 0.224856 Eh
Thermal correction to Gibbs Free Energy 0.165190 Eh
Sum of electronic and zero-point Energies -1149.412995 Eh
Sum of electronic and thermal Energies -1149.397772 Eh
Sum of electronic and thermal Enthalpies -1149.396828 Eh
Sum of electronic and thermal Free Energies -1149.456493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0770 -0.9885 0.4811 2.3500

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3743 -116.7283 -104.7458 2.1551 12.0319 -0.2213

Report data Creative Commons License
This HTML file Creative Commons License