GENERAL INFO

Title: 000287424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12O
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: -424.789689509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3541 3.4950 0.0051 4.2139

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4280 -64.3452 -61.3518 -5.7851 -0.0027 -0.0108

JOB |

Energies

Energy Value Units
SCF Done: -424.789698010 Eh
Zero-point correction 0.183461 Eh
Thermal correction to Energy 0.193887 Eh
Thermal correction to Enthalpy 0.194831 Eh
Thermal correction to Gibbs Free Energy 0.148187 Eh
Sum of electronic and zero-point Energies -424.606237 Eh
Sum of electronic and thermal Energies -424.595811 Eh
Sum of electronic and thermal Enthalpies -424.594867 Eh
Sum of electronic and thermal Free Energies -424.641511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2663 -3.5527 0.0016 4.2140

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9832 -64.7825 -61.3519 5.4532 -0.0021 0.0019

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