GENERAL INFO

Title: 000007148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3034
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: -423.616568116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8420 2.7751 -0.0054 3.3308

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1833 -57.5991 -62.0010 6.0367 -0.0077 -0.0116

JOB |

Energies

Energy Value Units
SCF Done: -423.616564401 Eh
Zero-point correction 0.163218 Eh
Thermal correction to Energy 0.172603 Eh
Thermal correction to Enthalpy 0.173547 Eh
Thermal correction to Gibbs Free Energy 0.128074 Eh
Sum of electronic and zero-point Energies -423.453347 Eh
Sum of electronic and thermal Energies -423.443961 Eh
Sum of electronic and thermal Enthalpies -423.443017 Eh
Sum of electronic and thermal Free Energies -423.488490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8151 -2.7928 0.0021 3.3308

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5761 -57.8587 -62.0010 5.6714 -0.0004 0.0100

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