GENERAL INFO

Title: 000062334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44401
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: -620.114808199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0959 -0.0414 -1.7247 2.0438

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3995 -84.5203 -92.0774 4.0510 6.5270 -1.3126

JOB |

Energies

Energy Value Units
SCF Done: -620.114814256 Eh
Zero-point correction 0.317930 Eh
Thermal correction to Energy 0.333133 Eh
Thermal correction to Enthalpy 0.334077 Eh
Thermal correction to Gibbs Free Energy 0.276343 Eh
Sum of electronic and zero-point Energies -619.796885 Eh
Sum of electronic and thermal Energies -619.781681 Eh
Sum of electronic and thermal Enthalpies -619.780737 Eh
Sum of electronic and thermal Free Energies -619.838471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1983 -0.2456 -1.6372 2.0437

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9464 -86.0613 -91.0684 4.3140 6.7037 -2.1737

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