GENERAL INFO

Title: 000170831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -617.483914782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9589 -0.0886 1.5497 1.8245

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2768 -81.1984 -95.4133 -0.1156 -1.1713 -0.2287

JOB |

Energies

Energy Value Units
SCF Done: -617.483886485 Eh
Zero-point correction 0.258076 Eh
Thermal correction to Energy 0.272151 Eh
Thermal correction to Enthalpy 0.273095 Eh
Thermal correction to Gibbs Free Energy 0.217012 Eh
Sum of electronic and zero-point Energies -617.225810 Eh
Sum of electronic and thermal Energies -617.211736 Eh
Sum of electronic and thermal Enthalpies -617.210792 Eh
Sum of electronic and thermal Free Energies -617.266874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0147 0.1334 1.5105 1.8245

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4738 -81.1848 -95.6131 0.0721 0.2133 0.2360

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