GENERAL INFO

Title: 000032268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19651
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: -540.320714220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1238 -2.3407 1.3192 2.9124

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1484 -70.2705 -74.8623 0.7523 0.3813 2.1176

JOB |

Energies

Energy Value Units
SCF Done: -540.320701961 Eh
Zero-point correction 0.234246 Eh
Thermal correction to Energy 0.248436 Eh
Thermal correction to Enthalpy 0.249381 Eh
Thermal correction to Gibbs Free Energy 0.195519 Eh
Sum of electronic and zero-point Energies -540.086456 Eh
Sum of electronic and thermal Energies -540.072265 Eh
Sum of electronic and thermal Enthalpies -540.071321 Eh
Sum of electronic and thermal Free Energies -540.125183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9120 -2.2483 -1.6103 2.9120

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8951 -69.7893 -75.1972 -0.4311 0.7775 -1.4368

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