GENERAL INFO

Title: 000230793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O2
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: -730.677254906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2527 0.1562 -1.7449 3.6945

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2076 -88.4835 -107.2173 -13.7686 -8.7609 0.9448

JOB |

Energies

Energy Value Units
SCF Done: -730.677218646 Eh
Zero-point correction 0.268892 Eh
Thermal correction to Energy 0.284913 Eh
Thermal correction to Enthalpy 0.285857 Eh
Thermal correction to Gibbs Free Energy 0.225808 Eh
Sum of electronic and zero-point Energies -730.408326 Eh
Sum of electronic and thermal Energies -730.392306 Eh
Sum of electronic and thermal Enthalpies -730.391362 Eh
Sum of electronic and thermal Free Energies -730.451411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1550 0.4765 1.8623 3.6945

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1240 -91.2134 -106.9275 14.9798 4.2330 -4.0922

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