GENERAL INFO

Title: 000098056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -618.900626778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8718 0.7814 1.1655 1.6520

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3986 -87.2890 -88.3897 -3.1929 -4.9420 -0.9297

JOB |

Energies

Energy Value Units
SCF Done: -618.900651987 Eh
Zero-point correction 0.294525 Eh
Thermal correction to Energy 0.310176 Eh
Thermal correction to Enthalpy 0.311120 Eh
Thermal correction to Gibbs Free Energy 0.252151 Eh
Sum of electronic and zero-point Energies -618.606127 Eh
Sum of electronic and thermal Energies -618.590476 Eh
Sum of electronic and thermal Enthalpies -618.589532 Eh
Sum of electronic and thermal Free Energies -618.648501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8149 0.9094 -1.1126 1.6520

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1521 -87.7925 -88.3337 2.7195 -4.9142 1.3336

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