GENERAL INFO

Title: 000001141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -422.604608221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0878 -3.0931 0.0121 3.2788

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7026 -56.7316 -53.0876 -1.8144 4.2066 -0.8945

JOB |

Energies

Energy Value Units
SCF Done: -422.604614388 Eh
Zero-point correction 0.155049 Eh
Thermal correction to Energy 0.164326 Eh
Thermal correction to Enthalpy 0.165271 Eh
Thermal correction to Gibbs Free Energy 0.121405 Eh
Sum of electronic and zero-point Energies -422.449566 Eh
Sum of electronic and thermal Energies -422.440288 Eh
Sum of electronic and thermal Enthalpies -422.439344 Eh
Sum of electronic and thermal Free Energies -422.483210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9875 3.1264 -0.0388 3.2789

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7558 -56.5577 -52.9761 1.7243 -4.2358 -0.7721

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