GENERAL INFO

Title: 000061990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -620.114018397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1688 -4.8213 -0.0968 5.2875

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7613 -94.2636 -85.2781 18.4212 0.2780 0.1403

JOB |

Energies

Energy Value Units
SCF Done: -620.114018262 Eh
Zero-point correction 0.318043 Eh
Thermal correction to Energy 0.334704 Eh
Thermal correction to Enthalpy 0.335648 Eh
Thermal correction to Gibbs Free Energy 0.271684 Eh
Sum of electronic and zero-point Energies -619.795975 Eh
Sum of electronic and thermal Energies -619.779314 Eh
Sum of electronic and thermal Enthalpies -619.778370 Eh
Sum of electronic and thermal Free Energies -619.842334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0810 -4.8598 0.0970 5.2875

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6498 -95.3024 -85.2727 -19.2211 0.2464 -0.2559

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