GENERAL INFO

Title: 000265092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10O2
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: -422.583126216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6787 0.7348 -3.5398 3.9861

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5975 -51.2021 -55.0061 2.0296 -0.1222 0.8119

JOB |

Energies

Energy Value Units
SCF Done: -422.583171986 Eh
Zero-point correction 0.157468 Eh
Thermal correction to Energy 0.165261 Eh
Thermal correction to Enthalpy 0.166205 Eh
Thermal correction to Gibbs Free Energy 0.125197 Eh
Sum of electronic and zero-point Energies -422.425704 Eh
Sum of electronic and thermal Energies -422.417911 Eh
Sum of electronic and thermal Enthalpies -422.416966 Eh
Sum of electronic and thermal Free Energies -422.457975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7073 0.8684 -3.4953 3.9858

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6515 -51.5074 -55.0747 2.0419 -0.5169 0.8864

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