GENERAL INFO

Title: 000064842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -500.831880602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4374 -1.5202 -0.0908 2.0942

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0394 -66.3809 -74.8031 -7.6741 2.0435 0.4662

JOB |

Energies

Energy Value Units
SCF Done: -500.831890286 Eh
Zero-point correction 0.194469 Eh
Thermal correction to Energy 0.206603 Eh
Thermal correction to Enthalpy 0.207547 Eh
Thermal correction to Gibbs Free Energy 0.155097 Eh
Sum of electronic and zero-point Energies -500.637422 Eh
Sum of electronic and thermal Energies -500.625287 Eh
Sum of electronic and thermal Enthalpies -500.624343 Eh
Sum of electronic and thermal Free Energies -500.676794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4754 -1.4855 -0.0433 2.0941

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9058 -66.8475 -74.8877 7.1555 2.6399 0.1987

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