GENERAL INFO

Title: 000123437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -427.120528550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0930 1.1941 -1.5949 1.9945

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4573 -57.2833 -64.0563 -5.2778 6.8425 -1.0101

JOB |

Energies

Energy Value Units
SCF Done: -427.120516296 Eh
Zero-point correction 0.227068 Eh
Thermal correction to Energy 0.240471 Eh
Thermal correction to Enthalpy 0.241415 Eh
Thermal correction to Gibbs Free Energy 0.184607 Eh
Sum of electronic and zero-point Energies -426.893448 Eh
Sum of electronic and thermal Energies -426.880045 Eh
Sum of electronic and thermal Enthalpies -426.879101 Eh
Sum of electronic and thermal Free Energies -426.935909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1031 1.1271 1.6424 1.9946

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3551 -57.7735 -63.8311 5.0032 7.2501 1.0381

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