GENERAL INFO

Title: 000088560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56395
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: -459.485342542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0676 -0.5701 -0.0005 0.5741

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2439 -56.3907 -60.4756 -2.7073 -0.0054 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -459.485343621 Eh
Zero-point correction 0.139627 Eh
Thermal correction to Energy 0.147503 Eh
Thermal correction to Enthalpy 0.148448 Eh
Thermal correction to Gibbs Free Energy 0.106800 Eh
Sum of electronic and zero-point Energies -459.345717 Eh
Sum of electronic and thermal Energies -459.337840 Eh
Sum of electronic and thermal Enthalpies -459.336896 Eh
Sum of electronic and thermal Free Energies -459.378544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0845 -0.5678 -0.0005 0.5741

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4048 -56.2959 -60.4757 -2.8749 -0.0054 -0.0022

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