GENERAL INFO

Title: 000069184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42569
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: -459.503138453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5781 4.2316 -0.0631 5.5420

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5146 -52.0530 -60.9210 8.6373 0.0771 0.0520

JOB |

Energies

Energy Value Units
SCF Done: -459.503146484 Eh
Zero-point correction 0.138048 Eh
Thermal correction to Energy 0.147664 Eh
Thermal correction to Enthalpy 0.148608 Eh
Thermal correction to Gibbs Free Energy 0.100059 Eh
Sum of electronic and zero-point Energies -459.365099 Eh
Sum of electronic and thermal Energies -459.355483 Eh
Sum of electronic and thermal Enthalpies -459.354539 Eh
Sum of electronic and thermal Free Energies -459.403087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9898 4.6660 0.0577 5.5420

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1830 -54.4629 -60.9208 -9.3606 0.1138 -0.0594

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