GENERAL INFO

Title: 000262983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10O2
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: -498.729948146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2611 2.7720 -1.1704 5.2164

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9867 -62.0517 -61.7733 5.5133 -1.0953 0.1184

JOB |

Energies

Energy Value Units
SCF Done: -498.729931068 Eh
Zero-point correction 0.170811 Eh
Thermal correction to Energy 0.178901 Eh
Thermal correction to Enthalpy 0.179845 Eh
Thermal correction to Gibbs Free Energy 0.137787 Eh
Sum of electronic and zero-point Energies -498.559120 Eh
Sum of electronic and thermal Energies -498.551030 Eh
Sum of electronic and thermal Enthalpies -498.550086 Eh
Sum of electronic and thermal Free Energies -498.592144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2615 2.7592 -1.1989 5.2165

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8019 -62.2085 -61.7352 5.5787 -1.0332 0.0863

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