GENERAL INFO

Title: 000074098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -616.279639389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0134 -1.5828 0.0855 1.5852

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4903 -85.0436 -89.7448 0.2640 -2.8345 -0.0524

JOB |

Energies

Energy Value Units
SCF Done: -616.279639236 Eh
Zero-point correction 0.235228 Eh
Thermal correction to Energy 0.248464 Eh
Thermal correction to Enthalpy 0.249408 Eh
Thermal correction to Gibbs Free Energy 0.193353 Eh
Sum of electronic and zero-point Energies -616.044412 Eh
Sum of electronic and thermal Energies -616.031175 Eh
Sum of electronic and thermal Enthalpies -616.030231 Eh
Sum of electronic and thermal Free Energies -616.086286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0149 -1.5829 -0.0843 1.5852

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4892 -85.3433 -89.7460 -0.2784 -2.8292 0.0478

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