GENERAL INFO

Title: 000142995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75948
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: -385.498064764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0337 -0.0004 2.0949 2.0951

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4852 -47.4205 -59.9930 0.0003 -1.0478 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -385.498064719 Eh
Zero-point correction 0.158190 Eh
Thermal correction to Energy 0.165774 Eh
Thermal correction to Enthalpy 0.166719 Eh
Thermal correction to Gibbs Free Energy 0.126364 Eh
Sum of electronic and zero-point Energies -385.339874 Eh
Sum of electronic and thermal Energies -385.332290 Eh
Sum of electronic and thermal Enthalpies -385.331346 Eh
Sum of electronic and thermal Free Energies -385.371701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0576 0.0001 -2.0943 2.0951

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5059 -47.4205 -60.0277 -0.0003 1.0688 0.0006

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