GENERAL INFO

Title: 000107334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85146
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: -581.808712551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8139 1.1812 -0.2469 2.1786

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2135 -85.0019 -84.1884 6.5569 -0.2807 -2.6095

JOB |

Energies

Energy Value Units
SCF Done: -581.808734864 Eh
Zero-point correction 0.296643 Eh
Thermal correction to Energy 0.311483 Eh
Thermal correction to Enthalpy 0.312428 Eh
Thermal correction to Gibbs Free Energy 0.254661 Eh
Sum of electronic and zero-point Energies -581.512092 Eh
Sum of electronic and thermal Energies -581.497251 Eh
Sum of electronic and thermal Enthalpies -581.496307 Eh
Sum of electronic and thermal Free Energies -581.554074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8022 -1.1500 -0.4183 2.1784

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8704 -85.8067 -83.3951 6.3945 1.2082 2.4143

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