GENERAL INFO

Title: 000112136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88181
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: -656.970998540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0589 -0.1879 -1.6968 1.7082

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1577 -88.6068 -96.6642 1.8219 -4.0642 -1.7976

JOB |

Energies

Energy Value Units
SCF Done: -656.970902010 Eh
Zero-point correction 0.306027 Eh
Thermal correction to Energy 0.320073 Eh
Thermal correction to Enthalpy 0.321017 Eh
Thermal correction to Gibbs Free Energy 0.263733 Eh
Sum of electronic and zero-point Energies -656.664875 Eh
Sum of electronic and thermal Energies -656.650829 Eh
Sum of electronic and thermal Enthalpies -656.649885 Eh
Sum of electronic and thermal Free Energies -656.707169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0553 -0.5752 -1.6071 1.7079

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9800 -88.9042 -96.3722 3.0606 2.8930 -1.9509

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