GENERAL INFO

Title: 000032052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 O 1
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: -581.781787739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0409 2.0863 2.7282 3.4347

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0963 -85.1016 -90.2335 1.9041 4.0365 -1.2871

JOB |

Energies

Energy Value Units
SCF Done: -581.781815949 Eh
Zero-point correction 0.294735 Eh
Thermal correction to Energy 0.310659 Eh
Thermal correction to Enthalpy 0.311603 Eh
Thermal correction to Gibbs Free Energy 0.252489 Eh
Sum of electronic and zero-point Energies -581.487081 Eh
Sum of electronic and thermal Energies -581.471157 Eh
Sum of electronic and thermal Enthalpies -581.470213 Eh
Sum of electronic and thermal Free Energies -581.529327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3871 2.6058 -2.2039 3.4347

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5119 -85.9251 -89.9084 -1.3817 3.0069 2.7102

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