GENERAL INFO

Title: 000290311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15ClO2
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: -961.635755623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5734 0.3845 -0.1923 2.6091

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4755 -76.2076 -83.1727 1.3188 -1.5915 -5.0104

JOB |

Energies

Energy Value Units
SCF Done: -961.635715914 Eh
Zero-point correction 0.222058 Eh
Thermal correction to Energy 0.236436 Eh
Thermal correction to Enthalpy 0.237381 Eh
Thermal correction to Gibbs Free Energy 0.178045 Eh
Sum of electronic and zero-point Energies -961.413658 Eh
Sum of electronic and thermal Energies -961.399280 Eh
Sum of electronic and thermal Enthalpies -961.398335 Eh
Sum of electronic and thermal Free Energies -961.457671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5615 -0.0391 -0.4960 2.6094

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1456 -83.6026 -75.9051 0.0976 1.7658 4.8214

Report data Creative Commons License
This HTML file Creative Commons License