GENERAL INFO

Title: 000293575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClO3
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: -1072.52932101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2823 -0.7435 -0.1098 3.3672

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1899 -85.3212 -89.9075 -8.0586 -1.6591 0.8532

JOB |

Energies

Energy Value Units
SCF Done: -1072.52928894 Eh
Zero-point correction 0.189723 Eh
Thermal correction to Energy 0.203992 Eh
Thermal correction to Enthalpy 0.204936 Eh
Thermal correction to Gibbs Free Energy 0.145722 Eh
Sum of electronic and zero-point Energies -1072.339566 Eh
Sum of electronic and thermal Energies -1072.325297 Eh
Sum of electronic and thermal Enthalpies -1072.324353 Eh
Sum of electronic and thermal Free Energies -1072.383567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2907 -0.7147 0.0092 3.3674

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3815 -85.4075 -90.0582 -8.5892 -0.0319 -0.0182

Report data Creative Commons License
This HTML file Creative Commons License