GENERAL INFO

Title: 000066356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39489
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: -503.554711117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8041 1.6264 -0.7061 1.9469

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4278 -74.0659 -68.6628 -3.1434 0.3876 2.4931

JOB |

Energies

Energy Value Units
SCF Done: -503.554707246 Eh
Zero-point correction 0.254296 Eh
Thermal correction to Energy 0.267896 Eh
Thermal correction to Enthalpy 0.268840 Eh
Thermal correction to Gibbs Free Energy 0.213019 Eh
Sum of electronic and zero-point Energies -503.300411 Eh
Sum of electronic and thermal Energies -503.286812 Eh
Sum of electronic and thermal Enthalpies -503.285868 Eh
Sum of electronic and thermal Free Energies -503.341688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7985 1.6559 -0.6405 1.9468

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4151 -74.3524 -68.4305 -3.1402 0.2286 2.2317

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