GENERAL INFO

Title: 000010296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7713
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: -498.775773479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4550 0.6465 -1.1598 1.4036

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7740 -64.8665 -63.7057 2.1169 -2.6567 1.5706

JOB |

Energies

Energy Value Units
SCF Done: -498.775746795 Eh
Zero-point correction 0.167780 Eh
Thermal correction to Energy 0.178068 Eh
Thermal correction to Enthalpy 0.179013 Eh
Thermal correction to Gibbs Free Energy 0.130863 Eh
Sum of electronic and zero-point Energies -498.607966 Eh
Sum of electronic and thermal Energies -498.597678 Eh
Sum of electronic and thermal Enthalpies -498.596734 Eh
Sum of electronic and thermal Free Energies -498.644883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5937 -1.2718 0.0102 1.4035

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3993 -64.3085 -63.2239 -3.7301 -0.8095 -1.0540

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