GENERAL INFO

Title: 000187666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -425.996533593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8717 1.9230 -0.1203 3.4582

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5109 -60.8000 -60.4670 -7.2506 0.1168 1.9243

JOB |

Energies

Energy Value Units
SCF Done: -425.996457266 Eh
Zero-point correction 0.207510 Eh
Thermal correction to Energy 0.218083 Eh
Thermal correction to Enthalpy 0.219027 Eh
Thermal correction to Gibbs Free Energy 0.171550 Eh
Sum of electronic and zero-point Energies -425.788947 Eh
Sum of electronic and thermal Energies -425.778374 Eh
Sum of electronic and thermal Enthalpies -425.777430 Eh
Sum of electronic and thermal Free Energies -425.824908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9632 -1.7756 0.1622 3.4582

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1236 -59.0480 -60.8615 6.5733 -0.4630 0.2666

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