GENERAL INFO

Title: 000099537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63417
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: -460.673770043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4415 0.3388 -2.1521 3.2722

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9432 -55.0776 -59.9085 -0.4581 6.7797 -1.4465

JOB |

Energies

Energy Value Units
SCF Done: -460.673772909 Eh
Zero-point correction 0.159615 Eh
Thermal correction to Energy 0.169992 Eh
Thermal correction to Enthalpy 0.170936 Eh
Thermal correction to Gibbs Free Energy 0.122440 Eh
Sum of electronic and zero-point Energies -460.514158 Eh
Sum of electronic and thermal Energies -460.503781 Eh
Sum of electronic and thermal Enthalpies -460.502837 Eh
Sum of electronic and thermal Free Energies -460.551333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4433 -0.9102 1.9768 3.2720

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7951 -54.6658 -60.4232 2.2650 -6.3816 0.0828

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