GENERAL INFO

Title: 000068241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -459.489798568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3440 0.0001 -0.0007 1.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5632 -47.0474 -58.1608 0.0019 -0.0023 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -459.489798568 Eh
Zero-point correction 0.137279 Eh
Thermal correction to Energy 0.147079 Eh
Thermal correction to Enthalpy 0.148023 Eh
Thermal correction to Gibbs Free Energy 0.102148 Eh
Sum of electronic and zero-point Energies -459.352519 Eh
Sum of electronic and thermal Energies -459.342720 Eh
Sum of electronic and thermal Enthalpies -459.341775 Eh
Sum of electronic and thermal Free Energies -459.387651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3440 0.0000 -0.0007 1.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6835 -47.0474 -58.1608 -0.0001 0.0017 0.0000

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