GENERAL INFO

Title: 000102934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83950
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: -503.529116584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5386 0.3716 -1.7966 2.3943

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5325 -72.0598 -69.3085 -1.4958 2.1284 0.9694

JOB |

Energies

Energy Value Units
SCF Done: -503.529101023 Eh
Zero-point correction 0.257045 Eh
Thermal correction to Energy 0.269561 Eh
Thermal correction to Enthalpy 0.270505 Eh
Thermal correction to Gibbs Free Energy 0.218460 Eh
Sum of electronic and zero-point Energies -503.272056 Eh
Sum of electronic and thermal Energies -503.259540 Eh
Sum of electronic and thermal Enthalpies -503.258596 Eh
Sum of electronic and thermal Free Energies -503.310641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5724 0.3936 1.7623 2.3944

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4640 -72.0579 -69.4497 1.5421 1.9579 -1.0694

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