GENERAL INFO

Title: 000029161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -429.575059567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0213 1.4095 0.0064 1.4096

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3451 -65.8719 -64.3682 1.5348 0.0071 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -429.575059048 Eh
Zero-point correction 0.273252 Eh
Thermal correction to Energy 0.287178 Eh
Thermal correction to Enthalpy 0.288122 Eh
Thermal correction to Gibbs Free Energy 0.231362 Eh
Sum of electronic and zero-point Energies -429.301807 Eh
Sum of electronic and thermal Energies -429.287881 Eh
Sum of electronic and thermal Enthalpies -429.286937 Eh
Sum of electronic and thermal Free Energies -429.343697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0252 1.4094 0.0018 1.4096

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3536 -65.9065 -64.3682 -1.5443 -0.0015 -0.0029

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