GENERAL INFO

Title: 000082731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -619.885573519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3537 -1.6321 -0.0005 1.6700

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6957 -83.0716 -94.8396 7.2171 0.0024 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -619.885572590 Eh
Zero-point correction 0.304048 Eh
Thermal correction to Energy 0.319401 Eh
Thermal correction to Enthalpy 0.320345 Eh
Thermal correction to Gibbs Free Energy 0.261517 Eh
Sum of electronic and zero-point Energies -619.581524 Eh
Sum of electronic and thermal Energies -619.566171 Eh
Sum of electronic and thermal Enthalpies -619.565227 Eh
Sum of electronic and thermal Free Energies -619.624056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3480 1.6334 0.0005 1.6700

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6754 -83.1780 -94.8396 -7.3170 -0.0024 0.0008

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