GENERAL INFO

Title: 000034134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21439
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: -427.140049732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4269 -1.5654 -1.1605 1.9948

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7548 -65.8102 -57.1006 2.7339 2.6581 -3.7549

JOB |

Energies

Energy Value Units
SCF Done: -427.140031624 Eh
Zero-point correction 0.226766 Eh
Thermal correction to Energy 0.239641 Eh
Thermal correction to Enthalpy 0.240585 Eh
Thermal correction to Gibbs Free Energy 0.186603 Eh
Sum of electronic and zero-point Energies -426.913265 Eh
Sum of electronic and thermal Energies -426.900390 Eh
Sum of electronic and thermal Enthalpies -426.899446 Eh
Sum of electronic and thermal Free Energies -426.953429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6349 1.4989 -1.1527 1.9946

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0373 -66.2713 -57.2082 2.3964 -2.2368 4.0497

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