GENERAL INFO

Title: 000212930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8O2
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: -459.472421432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5421 1.9900 -0.2046 4.0680

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0276 -55.7326 -61.2572 -9.5398 0.4801 -0.1754

JOB |

Energies

Energy Value Units
SCF Done: -459.472421541 Eh
Zero-point correction 0.137388 Eh
Thermal correction to Energy 0.147008 Eh
Thermal correction to Enthalpy 0.147952 Eh
Thermal correction to Gibbs Free Energy 0.101427 Eh
Sum of electronic and zero-point Energies -459.335034 Eh
Sum of electronic and thermal Energies -459.325414 Eh
Sum of electronic and thermal Enthalpies -459.324470 Eh
Sum of electronic and thermal Free Energies -459.370994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5140 -2.0493 0.0043 4.0679

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0691 -56.1016 -61.2591 9.3936 0.0048 0.0052

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