GENERAL INFO

Title: 000012511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12718
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: -383.392746499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0007 -0.0024 0.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7122 -42.0709 -44.3815 -0.0005 -4.0970 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -383.392746448 Eh
Zero-point correction 0.128436 Eh
Thermal correction to Energy 0.135903 Eh
Thermal correction to Enthalpy 0.136847 Eh
Thermal correction to Gibbs Free Energy 0.096042 Eh
Sum of electronic and zero-point Energies -383.264311 Eh
Sum of electronic and thermal Energies -383.256844 Eh
Sum of electronic and thermal Enthalpies -383.255900 Eh
Sum of electronic and thermal Free Energies -383.296704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.0007 0.0024 0.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7096 -42.0709 -44.3841 0.0000 -4.1049 0.0000

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