GENERAL INFO

Title: 000107331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85150
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: -385.522887505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1040 0.7719 -0.5237 4.2087

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0634 -48.4012 -54.8320 2.7177 -2.5755 -2.1727

JOB |

Energies

Energy Value Units
SCF Done: -385.522885625 Eh
Zero-point correction 0.156773 Eh
Thermal correction to Energy 0.165360 Eh
Thermal correction to Enthalpy 0.166304 Eh
Thermal correction to Gibbs Free Energy 0.123638 Eh
Sum of electronic and zero-point Energies -385.366113 Eh
Sum of electronic and thermal Energies -385.357526 Eh
Sum of electronic and thermal Enthalpies -385.356582 Eh
Sum of electronic and thermal Free Energies -385.399248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0854 -0.9366 0.3814 4.2087

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8529 -48.4773 -54.6778 -2.8648 2.3862 -2.1812

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