GENERAL INFO

Title: 000230412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11ClO2
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: -883.253078706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3919 0.0511 -2.9785 3.2881

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9047 -69.8076 -68.9375 -4.6647 -2.5164 0.8259

JOB |

Energies

Energy Value Units
SCF Done: -883.253029719 Eh
Zero-point correction 0.171362 Eh
Thermal correction to Energy 0.181264 Eh
Thermal correction to Enthalpy 0.182208 Eh
Thermal correction to Gibbs Free Energy 0.135548 Eh
Sum of electronic and zero-point Energies -883.081668 Eh
Sum of electronic and thermal Energies -883.071766 Eh
Sum of electronic and thermal Enthalpies -883.070822 Eh
Sum of electronic and thermal Free Energies -883.117482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3529 -0.8207 2.8824 3.2882

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6903 -69.9732 -68.2063 3.9357 3.4925 -0.3106

Report data Creative Commons License
This HTML file Creative Commons License