GENERAL INFO

Title: 000011782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 2
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: -498.785050873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6785 0.7419 0.0471 1.8357

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9301 -63.0863 -67.2047 4.6127 0.1513 0.1311

JOB |

Energies

Energy Value Units
SCF Done: -498.785034577 Eh
Zero-point correction 0.167174 Eh
Thermal correction to Energy 0.177673 Eh
Thermal correction to Enthalpy 0.178618 Eh
Thermal correction to Gibbs Free Energy 0.130761 Eh
Sum of electronic and zero-point Energies -498.617860 Eh
Sum of electronic and thermal Energies -498.607361 Eh
Sum of electronic and thermal Enthalpies -498.606417 Eh
Sum of electronic and thermal Free Energies -498.654273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6083 0.8851 0.0050 1.8358

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1010 -63.7016 -67.2076 -3.7980 -0.0063 -0.0204

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