GENERAL INFO

Title: 000147727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80651
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: -617.455144524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2853 0.6180 -2.1926 2.2959

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9727 -80.6516 -95.8653 0.8654 2.6047 1.7649

JOB |

Energies

Energy Value Units
SCF Done: -617.455164927 Eh
Zero-point correction 0.262986 Eh
Thermal correction to Energy 0.274944 Eh
Thermal correction to Enthalpy 0.275888 Eh
Thermal correction to Gibbs Free Energy 0.225136 Eh
Sum of electronic and zero-point Energies -617.192179 Eh
Sum of electronic and thermal Energies -617.180221 Eh
Sum of electronic and thermal Enthalpies -617.179277 Eh
Sum of electronic and thermal Free Energies -617.230029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3020 0.6579 -2.1787 2.2959

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9884 -80.7600 -95.8223 0.9212 2.2479 2.0682

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