GENERAL INFO

Title: 000102984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -540.295714740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9983 1.3769 -0.2119 3.3062

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4297 -69.2883 -71.6392 3.5767 -1.4488 -2.5237

JOB |

Energies

Energy Value Units
SCF Done: -540.295697395 Eh
Zero-point correction 0.236205 Eh
Thermal correction to Energy 0.250192 Eh
Thermal correction to Enthalpy 0.251136 Eh
Thermal correction to Gibbs Free Energy 0.196107 Eh
Sum of electronic and zero-point Energies -540.059492 Eh
Sum of electronic and thermal Energies -540.045506 Eh
Sum of electronic and thermal Enthalpies -540.044561 Eh
Sum of electronic and thermal Free Energies -540.099590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9873 -1.3704 -0.3669 3.3071

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0833 -69.9784 -71.1538 3.5524 1.8668 2.6359

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