GENERAL INFO

Title: 000109169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85532
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: -656.969331496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6485 -1.0791 1.0823 1.6603

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1949 -91.2933 -92.9582 -2.6612 -1.3990 3.4475

JOB |

Energies

Energy Value Units
SCF Done: -656.969309375 Eh
Zero-point correction 0.306090 Eh
Thermal correction to Energy 0.319174 Eh
Thermal correction to Enthalpy 0.320118 Eh
Thermal correction to Gibbs Free Energy 0.266174 Eh
Sum of electronic and zero-point Energies -656.663219 Eh
Sum of electronic and thermal Energies -656.650136 Eh
Sum of electronic and thermal Enthalpies -656.649191 Eh
Sum of electronic and thermal Free Energies -656.703136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6720 1.2055 0.9229 1.6603

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1499 -92.5312 -91.9163 -2.0664 1.8167 -3.5039

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