GENERAL INFO

Title: 000062588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44221
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: -620.080666607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0241 1.4111 -0.7741 1.6097

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4008 -89.0326 -86.3428 6.0860 -3.5871 2.9946

JOB |

Energies

Energy Value Units
SCF Done: -620.080653013 Eh
Zero-point correction 0.314524 Eh
Thermal correction to Energy 0.332012 Eh
Thermal correction to Enthalpy 0.332956 Eh
Thermal correction to Gibbs Free Energy 0.265813 Eh
Sum of electronic and zero-point Energies -619.766129 Eh
Sum of electronic and thermal Energies -619.748641 Eh
Sum of electronic and thermal Enthalpies -619.747697 Eh
Sum of electronic and thermal Free Energies -619.814840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0327 1.3856 -0.8185 1.6096

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4722 -88.7964 -86.5532 5.9800 -3.7576 3.0734

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