GENERAL INFO

Title: 000082664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52149
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: -617.481800278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5722 -1.3780 0.0891 2.0925

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0367 -82.4558 -94.7560 2.9624 -0.7850 -0.7135

JOB |

Energies

Energy Value Units
SCF Done: -617.481818399 Eh
Zero-point correction 0.260209 Eh
Thermal correction to Energy 0.274106 Eh
Thermal correction to Enthalpy 0.275050 Eh
Thermal correction to Gibbs Free Energy 0.218738 Eh
Sum of electronic and zero-point Energies -617.221609 Eh
Sum of electronic and thermal Energies -617.207712 Eh
Sum of electronic and thermal Enthalpies -617.206768 Eh
Sum of electronic and thermal Free Energies -617.263080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5653 1.3887 0.0074 2.0925

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8239 -82.3555 -94.8144 -2.7016 0.0151 -0.0183

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