GENERAL INFO

Title: 000117434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 O 2
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: -656.941123936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8246 -1.3723 0.8378 1.8070

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8314 -93.3273 -93.0129 -6.7911 2.9614 1.3271

JOB |

Energies

Energy Value Units
SCF Done: -656.941131766 Eh
Zero-point correction 0.301439 Eh
Thermal correction to Energy 0.316942 Eh
Thermal correction to Enthalpy 0.317886 Eh
Thermal correction to Gibbs Free Energy 0.259127 Eh
Sum of electronic and zero-point Energies -656.639693 Eh
Sum of electronic and thermal Energies -656.624190 Eh
Sum of electronic and thermal Enthalpies -656.623246 Eh
Sum of electronic and thermal Free Energies -656.682005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8351 -1.5783 0.2786 1.8072

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9621 -94.2492 -92.0528 7.3875 -1.5899 0.3264

Report data Creative Commons License
This HTML file Creative Commons License