GENERAL INFO

Title: 000219521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22O
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: -468.831798733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3736 1.1200 -0.3970 1.8163

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3558 -74.4169 -71.9940 -0.2625 -2.6797 1.5107

JOB |

Energies

Energy Value Units
SCF Done: -468.831696103 Eh
Zero-point correction 0.299536 Eh
Thermal correction to Energy 0.314352 Eh
Thermal correction to Enthalpy 0.315296 Eh
Thermal correction to Gibbs Free Energy 0.260027 Eh
Sum of electronic and zero-point Energies -468.532160 Eh
Sum of electronic and thermal Energies -468.517345 Eh
Sum of electronic and thermal Enthalpies -468.516400 Eh
Sum of electronic and thermal Free Energies -468.571669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2880 1.1762 -0.5057 1.8161

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4883 -73.9280 -72.3112 -0.9038 -2.5018 1.9012

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