GENERAL INFO

Title: 000009025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -460.673278662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.3470 0.0003 2.3470

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0588 -59.3079 -62.9844 0.0000 0.0004 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -460.673278664 Eh
Zero-point correction 0.161563 Eh
Thermal correction to Energy 0.171294 Eh
Thermal correction to Enthalpy 0.172238 Eh
Thermal correction to Gibbs Free Energy 0.126710 Eh
Sum of electronic and zero-point Energies -460.511716 Eh
Sum of electronic and thermal Energies -460.501985 Eh
Sum of electronic and thermal Enthalpies -460.501040 Eh
Sum of electronic and thermal Free Energies -460.546568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 2.3470 0.0003 2.3470

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0588 -59.4367 -62.9844 0.0000 -0.0004 -0.0002

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