GENERAL INFO

Title: 000006994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 O 1
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: -385.552906924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3952 0.6553 0.0574 1.5425

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9449 -47.5792 -54.6272 1.6278 2.3131 -0.6146

JOB |

Energies

Energy Value Units
SCF Done: -385.552881926 Eh
Zero-point correction 0.157788 Eh
Thermal correction to Energy 0.166479 Eh
Thermal correction to Enthalpy 0.167423 Eh
Thermal correction to Gibbs Free Energy 0.124503 Eh
Sum of electronic and zero-point Energies -385.395094 Eh
Sum of electronic and thermal Energies -385.386403 Eh
Sum of electronic and thermal Enthalpies -385.385459 Eh
Sum of electronic and thermal Free Energies -385.428379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4443 -0.5413 -0.0098 1.5424

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8705 -47.4319 -54.5016 -0.8113 -2.2759 -0.8637

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