GENERAL INFO

Title: 000227873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O2
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: -620.122562305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8738 0.0049 -1.5745 1.8007

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3956 -85.4943 -92.4333 -0.4377 -3.0280 0.4353

JOB |

Energies

Energy Value Units
SCF Done: -620.122543592 Eh
Zero-point correction 0.319401 Eh
Thermal correction to Energy 0.335510 Eh
Thermal correction to Enthalpy 0.336454 Eh
Thermal correction to Gibbs Free Energy 0.274213 Eh
Sum of electronic and zero-point Energies -619.803142 Eh
Sum of electronic and thermal Energies -619.787033 Eh
Sum of electronic and thermal Enthalpies -619.786089 Eh
Sum of electronic and thermal Free Energies -619.848330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8532 -0.0694 -1.5842 1.8007

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2946 -85.5303 -92.4629 -0.3913 2.8272 -0.6969

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