GENERAL INFO

Title: 000082610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 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: -659.370357098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1961 -0.9417 1.3819 2.0560

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7853 -94.9846 -96.0197 -3.7866 5.9862 3.0959

JOB |

Energies

Energy Value Units
SCF Done: -659.370376734 Eh
Zero-point correction 0.345511 Eh
Thermal correction to Energy 0.362392 Eh
Thermal correction to Enthalpy 0.363336 Eh
Thermal correction to Gibbs Free Energy 0.300171 Eh
Sum of electronic and zero-point Energies -659.024865 Eh
Sum of electronic and thermal Energies -659.007985 Eh
Sum of electronic and thermal Enthalpies -659.007041 Eh
Sum of electronic and thermal Free Energies -659.070206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1597 1.1565 -1.2428 2.0560

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5618 -95.8852 -95.4523 4.5390 -5.3125 3.2467

Report data Creative Commons License
This HTML file Creative Commons License