GENERAL INFO

Title: 000068148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40620
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: -423.584915131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1170 -1.7350 -0.3234 1.7687

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6932 -55.2812 -61.4867 8.3185 -0.0266 0.4931

JOB |

Energies

Energy Value Units
SCF Done: -423.584945829 Eh
Zero-point correction 0.162213 Eh
Thermal correction to Energy 0.171683 Eh
Thermal correction to Enthalpy 0.172627 Eh
Thermal correction to Gibbs Free Energy 0.126977 Eh
Sum of electronic and zero-point Energies -423.422733 Eh
Sum of electronic and thermal Energies -423.413263 Eh
Sum of electronic and thermal Enthalpies -423.412319 Eh
Sum of electronic and thermal Free Energies -423.457969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2105 1.7531 0.0993 1.7685

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7822 -56.2492 -61.4342 8.0193 1.9378 0.7198

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