GENERAL INFO

Title: 000221183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H20O
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: -429.587311667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3768 0.3911 1.0927 1.8008

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3020 -62.8864 -67.2876 2.2300 -1.8159 -0.0704

JOB |

Energies

Energy Value Units
SCF Done: -429.587292399 Eh
Zero-point correction 0.272428 Eh
Thermal correction to Energy 0.286062 Eh
Thermal correction to Enthalpy 0.287007 Eh
Thermal correction to Gibbs Free Energy 0.233344 Eh
Sum of electronic and zero-point Energies -429.314865 Eh
Sum of electronic and thermal Energies -429.301230 Eh
Sum of electronic and thermal Enthalpies -429.300286 Eh
Sum of electronic and thermal Free Energies -429.353949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3740 0.3210 -1.1192 1.8010

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2749 -62.9012 -67.2848 -2.3829 -1.6814 -0.2283

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