GENERAL INFO

Title: 000037514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -428.386741666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2921 0.3603 -0.0415 2.3206

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1400 -60.7492 -63.0144 -1.0261 0.3437 -0.0380

JOB |

Energies

Energy Value Units
SCF Done: -428.386747410 Eh
Zero-point correction 0.252720 Eh
Thermal correction to Energy 0.264788 Eh
Thermal correction to Enthalpy 0.265732 Eh
Thermal correction to Gibbs Free Energy 0.213886 Eh
Sum of electronic and zero-point Energies -428.134027 Eh
Sum of electronic and thermal Energies -428.121959 Eh
Sum of electronic and thermal Enthalpies -428.121015 Eh
Sum of electronic and thermal Free Energies -428.172862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2900 -0.3705 0.0607 2.3206

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3903 -60.7552 -63.0180 1.0900 -0.4675 -0.0717

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