GENERAL INFO

Title: 000246766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O
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: -502.096952139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8164 0.4731 -0.1382 1.8821

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6529 -65.8927 -74.6901 7.2171 -1.2089 -1.0886

JOB |

Energies

Energy Value Units
SCF Done: -502.096938772 Eh
Zero-point correction 0.216709 Eh
Thermal correction to Energy 0.229526 Eh
Thermal correction to Enthalpy 0.230470 Eh
Thermal correction to Gibbs Free Energy 0.177842 Eh
Sum of electronic and zero-point Energies -501.880229 Eh
Sum of electronic and thermal Energies -501.867413 Eh
Sum of electronic and thermal Enthalpies -501.866469 Eh
Sum of electronic and thermal Free Energies -501.919097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8744 -0.0689 0.1577 1.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6725 -69.0074 -74.6089 -6.5398 1.7067 -1.0158

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