GENERAL INFO

Title: 000151230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -460.615620788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0841 -0.4900 1.0635 1.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3081 -50.0438 -59.7202 -1.2691 0.3239 1.7088

JOB |

Energies

Energy Value Units
SCF Done: -460.615631824 Eh
Zero-point correction 0.160663 Eh
Thermal correction to Energy 0.170674 Eh
Thermal correction to Enthalpy 0.171619 Eh
Thermal correction to Gibbs Free Energy 0.123896 Eh
Sum of electronic and zero-point Energies -460.454969 Eh
Sum of electronic and thermal Energies -460.444957 Eh
Sum of electronic and thermal Enthalpies -460.444013 Eh
Sum of electronic and thermal Free Energies -460.491736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1381 0.3717 -1.0550 1.5958

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0318 -49.8045 -59.8773 0.5339 -0.1355 1.1059

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