GENERAL INFO

Title: 000193489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115980
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: -422.583291952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2441 -1.1611 -0.6214 1.3393

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2815 -55.8512 -52.9563 2.6907 -0.5965 -1.9510

JOB |

Energies

Energy Value Units
SCF Done: -422.583298115 Eh
Zero-point correction 0.154469 Eh
Thermal correction to Energy 0.163682 Eh
Thermal correction to Enthalpy 0.164626 Eh
Thermal correction to Gibbs Free Energy 0.119219 Eh
Sum of electronic and zero-point Energies -422.428829 Eh
Sum of electronic and thermal Energies -422.419616 Eh
Sum of electronic and thermal Enthalpies -422.418672 Eh
Sum of electronic and thermal Free Energies -422.464079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2755 1.1480 0.6325 1.3394

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3292 -55.6945 -53.1018 -2.8745 0.3516 -1.9544

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