GENERAL INFO

Title: 000085698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54096
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: -656.997412902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8470 -1.4994 0.0290 1.7223

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3605 -97.0619 -87.7379 3.6997 2.3480 -0.0164

JOB |

Energies

Energy Value Units
SCF Done: -656.997338557 Eh
Zero-point correction 0.306373 Eh
Thermal correction to Energy 0.319621 Eh
Thermal correction to Enthalpy 0.320565 Eh
Thermal correction to Gibbs Free Energy 0.267101 Eh
Sum of electronic and zero-point Energies -656.690965 Eh
Sum of electronic and thermal Energies -656.677718 Eh
Sum of electronic and thermal Enthalpies -656.676773 Eh
Sum of electronic and thermal Free Energies -656.730238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7312 -1.5590 0.0481 1.7226

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7219 -97.5214 -87.8706 -3.0137 2.5224 0.6882

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