GENERAL INFO

Title: 000144437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77218
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: -383.328029991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7492 0.0001 -0.0005 1.7492

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9761 -52.0177 -49.2881 -0.0005 -0.0001 -1.2018

JOB |

Energies

Energy Value Units
SCF Done: -383.328025664 Eh
Zero-point correction 0.127213 Eh
Thermal correction to Energy 0.134693 Eh
Thermal correction to Enthalpy 0.135637 Eh
Thermal correction to Gibbs Free Energy 0.095399 Eh
Sum of electronic and zero-point Energies -383.200813 Eh
Sum of electronic and thermal Energies -383.193333 Eh
Sum of electronic and thermal Enthalpies -383.192388 Eh
Sum of electronic and thermal Free Energies -383.232626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7491 -0.0001 0.0006 1.7491

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1081 -52.1227 -49.1830 -0.0007 0.0005 1.0706

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