GENERAL INFO

Title: 000011455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -423.622104787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9405 -2.7793 0.0858 3.3908

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1367 -58.3761 -61.7827 -8.5789 -0.0556 0.1010

JOB |

Energies

Energy Value Units
SCF Done: -423.622084523 Eh
Zero-point correction 0.162152 Eh
Thermal correction to Energy 0.171142 Eh
Thermal correction to Enthalpy 0.172086 Eh
Thermal correction to Gibbs Free Energy 0.127890 Eh
Sum of electronic and zero-point Energies -423.459932 Eh
Sum of electronic and thermal Energies -423.450942 Eh
Sum of electronic and thermal Enthalpies -423.449998 Eh
Sum of electronic and thermal Free Energies -423.494194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7743 2.8884 0.0788 3.3908

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0726 -59.2517 -61.7810 -8.1748 0.0937 -0.0943

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