GENERAL INFO

Title: 000006623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 O 2
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: -730.673280620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0081 1.0593 -0.0019 1.0593

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7057 -89.3904 -95.3759 0.1562 -8.4357 0.0617

JOB |

Energies

Energy Value Units
SCF Done: -730.673271339 Eh
Zero-point correction 0.267949 Eh
Thermal correction to Energy 0.283672 Eh
Thermal correction to Enthalpy 0.284616 Eh
Thermal correction to Gibbs Free Energy 0.225041 Eh
Sum of electronic and zero-point Energies -730.405323 Eh
Sum of electronic and thermal Energies -730.389599 Eh
Sum of electronic and thermal Enthalpies -730.388655 Eh
Sum of electronic and thermal Free Energies -730.448230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.0593 0.0016 1.0593

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0087 -89.3319 -95.0743 0.0020 8.1334 0.0007

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