GENERAL INFO

Title: 000150877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99662
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: -383.353230321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8726 -0.6862 -0.2099 2.0054

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7082 -42.6027 -47.4481 -4.8982 -1.2396 2.2876

JOB |

Energies

Energy Value Units
SCF Done: -383.353221189 Eh
Zero-point correction 0.126615 Eh
Thermal correction to Energy 0.134718 Eh
Thermal correction to Enthalpy 0.135662 Eh
Thermal correction to Gibbs Free Energy 0.093054 Eh
Sum of electronic and zero-point Energies -383.226606 Eh
Sum of electronic and thermal Energies -383.218503 Eh
Sum of electronic and thermal Enthalpies -383.217559 Eh
Sum of electronic and thermal Free Energies -383.260167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8063 -0.8280 -0.2710 2.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8066 -42.6268 -48.2825 -5.6844 -0.6394 0.4459

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