GENERAL INFO

Title: 000155338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96134
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: -620.107147059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8528 4.3925 0.3340 5.2482

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3342 -90.9098 -85.1730 21.1158 1.7134 -0.4886

JOB |

Energies

Energy Value Units
SCF Done: -620.107136476 Eh
Zero-point correction 0.318470 Eh
Thermal correction to Energy 0.335092 Eh
Thermal correction to Enthalpy 0.336036 Eh
Thermal correction to Gibbs Free Energy 0.271228 Eh
Sum of electronic and zero-point Energies -619.788667 Eh
Sum of electronic and thermal Energies -619.772044 Eh
Sum of electronic and thermal Enthalpies -619.771100 Eh
Sum of electronic and thermal Free Energies -619.835909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8214 -4.4039 0.4360 5.2483

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9523 -91.3380 -85.2220 21.9680 -2.3424 0.7601

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