GENERAL INFO

Title: 000262992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15ClO
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: -962.693535057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2108 -2.1275 0.1422 2.1427

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8260 -83.3477 -82.2716 12.8991 -2.8969 1.0172

JOB |

Energies

Energy Value Units
SCF Done: -962.693455505 Eh
Zero-point correction 0.232304 Eh
Thermal correction to Energy 0.245920 Eh
Thermal correction to Enthalpy 0.246865 Eh
Thermal correction to Gibbs Free Energy 0.190675 Eh
Sum of electronic and zero-point Energies -962.461151 Eh
Sum of electronic and thermal Energies -962.447535 Eh
Sum of electronic and thermal Enthalpies -962.446591 Eh
Sum of electronic and thermal Free Energies -962.502780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0977 2.1309 -0.2001 2.1425

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2784 -79.5562 -82.3484 -10.6407 3.3055 0.5617

Report data Creative Commons License
This HTML file Creative Commons License