GENERAL INFO

Title: 000138034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -383.390570723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7626 -3.5528 0.8109 4.5730

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6404 -47.9899 -46.8864 6.8507 -1.0118 0.8743

JOB |

Energies

Energy Value Units
SCF Done: -383.390553963 Eh
Zero-point correction 0.127821 Eh
Thermal correction to Energy 0.135470 Eh
Thermal correction to Enthalpy 0.136414 Eh
Thermal correction to Gibbs Free Energy 0.095889 Eh
Sum of electronic and zero-point Energies -383.262733 Eh
Sum of electronic and thermal Energies -383.255084 Eh
Sum of electronic and thermal Enthalpies -383.254140 Eh
Sum of electronic and thermal Free Energies -383.294665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3554 3.8364 0.8052 4.5731

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3345 -49.6691 -46.8780 6.9722 0.9274 -0.9795

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