GENERAL INFO

Title: 000011335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7301
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: -385.565313230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6686 -0.3499 0.0001 1.7049

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5228 -50.3926 -57.6248 4.3445 -0.0008 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -385.565317382 Eh
Zero-point correction 0.156501 Eh
Thermal correction to Energy 0.165595 Eh
Thermal correction to Enthalpy 0.166539 Eh
Thermal correction to Gibbs Free Energy 0.123058 Eh
Sum of electronic and zero-point Energies -385.408817 Eh
Sum of electronic and thermal Energies -385.399723 Eh
Sum of electronic and thermal Enthalpies -385.398779 Eh
Sum of electronic and thermal Free Energies -385.442260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6728 -0.3288 -0.0001 1.7048

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4466 -50.5505 -57.6248 -4.1670 -0.0012 0.0013

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