GENERAL INFO

Title: 000108356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86049
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: -581.777587601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3555 0.4835 -2.8668 3.7418

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4825 -85.2832 -89.4256 1.2525 13.4587 0.6737

JOB |

Energies

Energy Value Units
SCF Done: -581.777591670 Eh
Zero-point correction 0.293232 Eh
Thermal correction to Energy 0.309636 Eh
Thermal correction to Enthalpy 0.310581 Eh
Thermal correction to Gibbs Free Energy 0.248790 Eh
Sum of electronic and zero-point Energies -581.484359 Eh
Sum of electronic and thermal Energies -581.467955 Eh
Sum of electronic and thermal Enthalpies -581.467011 Eh
Sum of electronic and thermal Free Energies -581.528802 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3389 -0.4318 2.8888 3.7419

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5483 -85.2601 -89.7171 -1.4428 -13.5805 0.7858

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