GENERAL INFO

Title: 000022015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13923
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: -423.614155782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0537 -3.2863 0.0707 3.8759

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3257 -61.1590 -61.6558 -9.4275 -0.0818 0.0858

JOB |

Energies

Energy Value Units
SCF Done: -423.614127616 Eh
Zero-point correction 0.161839 Eh
Thermal correction to Energy 0.170932 Eh
Thermal correction to Enthalpy 0.171877 Eh
Thermal correction to Gibbs Free Energy 0.127819 Eh
Sum of electronic and zero-point Energies -423.452289 Eh
Sum of electronic and thermal Energies -423.443195 Eh
Sum of electronic and thermal Enthalpies -423.442251 Eh
Sum of electronic and thermal Free Energies -423.486308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4996 -3.5731 0.0662 3.8756

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4804 -63.9422 -61.6548 -7.9948 -0.1181 0.0612

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