GENERAL INFO

Title: 000007267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4569
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: -385.564705116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0540 -1.2655 0.0695 1.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9012 -54.5696 -57.6005 1.3460 0.1090 0.0215

JOB |

Energies

Energy Value Units
SCF Done: -385.564695179 Eh
Zero-point correction 0.156208 Eh
Thermal correction to Energy 0.165492 Eh
Thermal correction to Enthalpy 0.166437 Eh
Thermal correction to Gibbs Free Energy 0.121662 Eh
Sum of electronic and zero-point Energies -385.408487 Eh
Sum of electronic and thermal Energies -385.399203 Eh
Sum of electronic and thermal Enthalpies -385.398259 Eh
Sum of electronic and thermal Free Energies -385.443033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0827 -1.2411 0.0680 1.6483

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9141 -54.5861 -57.5995 1.0342 0.1290 0.0156

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