GENERAL INFO

Title: 000077408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -465.231902530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2074 0.6715 0.4216 0.8196

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8649 -65.9528 -69.5000 1.4353 -2.7542 1.6821

JOB |

Energies

Energy Value Units
SCF Done: -465.231910561 Eh
Zero-point correction 0.235391 Eh
Thermal correction to Energy 0.247686 Eh
Thermal correction to Enthalpy 0.248630 Eh
Thermal correction to Gibbs Free Energy 0.195025 Eh
Sum of electronic and zero-point Energies -464.996520 Eh
Sum of electronic and thermal Energies -464.984224 Eh
Sum of electronic and thermal Enthalpies -464.983280 Eh
Sum of electronic and thermal Free Energies -465.036885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2108 -0.6951 0.3796 0.8195

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9913 -65.7554 -69.6417 1.1324 2.9454 -1.4635

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