GENERAL INFO

Title: 000283673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O2
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: -501.113161189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6478 2.6833 0.3169 3.7831

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6048 -70.7889 -64.3657 -5.3550 2.3504 -2.0603

JOB |

Energies

Energy Value Units
SCF Done: -501.113247765 Eh
Zero-point correction 0.215161 Eh
Thermal correction to Energy 0.224654 Eh
Thermal correction to Enthalpy 0.225598 Eh
Thermal correction to Gibbs Free Energy 0.181549 Eh
Sum of electronic and zero-point Energies -500.898087 Eh
Sum of electronic and thermal Energies -500.888594 Eh
Sum of electronic and thermal Enthalpies -500.887650 Eh
Sum of electronic and thermal Free Energies -500.931699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2452 2.9832 0.6093 3.7831

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9806 -71.9875 -64.8251 -5.0379 2.0948 -2.5308

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