GENERAL INFO

Title: 000259654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160059
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: -502.096821083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7611 0.5903 -0.1298 1.8619

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8561 -62.6057 -74.6905 5.5371 -0.9308 -1.4933

JOB |

Energies

Energy Value Units
SCF Done: -502.096792505 Eh
Zero-point correction 0.216414 Eh
Thermal correction to Energy 0.228574 Eh
Thermal correction to Enthalpy 0.229518 Eh
Thermal correction to Gibbs Free Energy 0.178102 Eh
Sum of electronic and zero-point Energies -501.880379 Eh
Sum of electronic and thermal Energies -501.868219 Eh
Sum of electronic and thermal Enthalpies -501.867275 Eh
Sum of electronic and thermal Free Energies -501.918691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8136 0.3933 0.1509 1.8619

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6687 -64.0497 -74.5308 -6.0338 -1.3659 1.9005

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