GENERAL INFO

Title: 000265805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12O2
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: -499.921740408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5294 -0.5685 -0.2024 2.6004

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8344 -63.9486 -63.0615 -5.4455 -1.6972 -0.1484

JOB |

Energies

Energy Value Units
SCF Done: -499.921668777 Eh
Zero-point correction 0.190855 Eh
Thermal correction to Energy 0.200588 Eh
Thermal correction to Enthalpy 0.201533 Eh
Thermal correction to Gibbs Free Energy 0.155413 Eh
Sum of electronic and zero-point Energies -499.730813 Eh
Sum of electronic and thermal Energies -499.721080 Eh
Sum of electronic and thermal Enthalpies -499.720136 Eh
Sum of electronic and thermal Free Energies -499.766256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5367 -0.5719 0.0367 2.6006

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9732 -63.9521 -62.9288 5.5579 -0.9093 -0.1940

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