GENERAL INFO

Title: 000067490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41237
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: -459.487253110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6811 1.1879 1.5885 2.0972

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4070 -53.5653 -61.2359 0.7531 -4.2163 0.3180

JOB |

Energies

Energy Value Units
SCF Done: -459.487251972 Eh
Zero-point correction 0.141847 Eh
Thermal correction to Energy 0.149517 Eh
Thermal correction to Enthalpy 0.150461 Eh
Thermal correction to Gibbs Free Energy 0.109425 Eh
Sum of electronic and zero-point Energies -459.345405 Eh
Sum of electronic and thermal Energies -459.337735 Eh
Sum of electronic and thermal Enthalpies -459.336791 Eh
Sum of electronic and thermal Free Energies -459.377827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6727 1.2225 1.5656 2.0972

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2205 -53.5706 -61.3387 0.7712 -4.0445 0.1316

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