GENERAL INFO

Title: 000275451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClO2
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: -997.363383759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6184 -4.3160 2.0980 4.8386

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4152 -74.1084 -84.7364 0.9643 8.0593 2.6156

JOB |

Energies

Energy Value Units
SCF Done: -997.363384320 Eh
Zero-point correction 0.184539 Eh
Thermal correction to Energy 0.197818 Eh
Thermal correction to Enthalpy 0.198762 Eh
Thermal correction to Gibbs Free Energy 0.143237 Eh
Sum of electronic and zero-point Energies -997.178846 Eh
Sum of electronic and thermal Energies -997.165566 Eh
Sum of electronic and thermal Enthalpies -997.164622 Eh
Sum of electronic and thermal Free Energies -997.220147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0357 4.2761 2.2643 4.8387

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9623 -72.3995 -84.7708 -3.4188 -8.4338 -2.5186

Report data Creative Commons License
This HTML file Creative Commons License