GENERAL INFO

Title: 000106827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86326
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: -581.782836515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2410 2.5944 1.7952 3.3903

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1518 -88.3725 -87.0240 -9.6618 -4.9979 -3.3348

JOB |

Energies

Energy Value Units
SCF Done: -581.782795069 Eh
Zero-point correction 0.294135 Eh
Thermal correction to Energy 0.310434 Eh
Thermal correction to Enthalpy 0.311378 Eh
Thermal correction to Gibbs Free Energy 0.250024 Eh
Sum of electronic and zero-point Energies -581.488660 Eh
Sum of electronic and thermal Energies -581.472361 Eh
Sum of electronic and thermal Enthalpies -581.471417 Eh
Sum of electronic and thermal Free Energies -581.532771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2881 -2.9057 1.1795 3.3902

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5930 -89.3823 -85.7394 -10.7145 2.7518 2.8507

Report data Creative Commons License
This HTML file Creative Commons License