GENERAL INFO

Title: 000272129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10O2
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: -422.609696635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 1.2852 -0.0012 1.2852

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0351 -48.8547 -52.0007 0.0238 7.5237 -0.0083

JOB |

Energies

Energy Value Units
SCF Done: -422.609699561 Eh
Zero-point correction 0.152087 Eh
Thermal correction to Energy 0.160898 Eh
Thermal correction to Enthalpy 0.161842 Eh
Thermal correction to Gibbs Free Energy 0.117781 Eh
Sum of electronic and zero-point Energies -422.457612 Eh
Sum of electronic and thermal Energies -422.448801 Eh
Sum of electronic and thermal Enthalpies -422.447857 Eh
Sum of electronic and thermal Free Energies -422.491918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -1.2850 0.0009 1.2850

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5742 -48.6693 -53.4622 -0.0007 -8.8265 0.0002

Report data Creative Commons License
This HTML file Creative Commons License