GENERAL INFO

Title: 000107426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 O 2
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: -503.503453668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6017 -0.6455 -1.9491 3.3143

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4640 -68.2664 -69.3618 1.2233 -3.7853 2.0690

JOB |

Energies

Energy Value Units
SCF Done: -503.503459125 Eh
Zero-point correction 0.251716 Eh
Thermal correction to Energy 0.266123 Eh
Thermal correction to Enthalpy 0.267067 Eh
Thermal correction to Gibbs Free Energy 0.210869 Eh
Sum of electronic and zero-point Energies -503.251744 Eh
Sum of electronic and thermal Energies -503.237336 Eh
Sum of electronic and thermal Enthalpies -503.236392 Eh
Sum of electronic and thermal Free Energies -503.292590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6237 -0.6227 1.9268 3.3142

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8413 -68.3077 -69.4244 -1.0762 -3.9541 -2.0344

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