GENERAL INFO

Title: 000062002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 O 1
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: -581.779377393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5451 -0.5621 -2.3791 2.8920

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5747 -85.7696 -89.9167 0.6113 3.2124 -1.0472

JOB |

Energies

Energy Value Units
SCF Done: -581.779369416 Eh
Zero-point correction 0.294327 Eh
Thermal correction to Energy 0.310290 Eh
Thermal correction to Enthalpy 0.311235 Eh
Thermal correction to Gibbs Free Energy 0.251254 Eh
Sum of electronic and zero-point Energies -581.485043 Eh
Sum of electronic and thermal Energies -581.469079 Eh
Sum of electronic and thermal Enthalpies -581.468135 Eh
Sum of electronic and thermal Free Energies -581.528116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5801 -0.5455 2.3600 2.8921

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5077 -85.8343 -90.1144 -0.2773 2.9610 1.2302

Report data Creative Commons License
This HTML file Creative Commons License