GENERAL INFO

Title: 000076942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48407
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: -616.280568151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7956 -0.7174 -0.5450 1.2020

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2916 -85.0568 -88.5216 2.1866 -2.3532 2.4515

JOB |

Energies

Energy Value Units
SCF Done: -616.280528014 Eh
Zero-point correction 0.235583 Eh
Thermal correction to Energy 0.249486 Eh
Thermal correction to Enthalpy 0.250430 Eh
Thermal correction to Gibbs Free Energy 0.193282 Eh
Sum of electronic and zero-point Energies -616.044945 Eh
Sum of electronic and thermal Energies -616.031042 Eh
Sum of electronic and thermal Enthalpies -616.030098 Eh
Sum of electronic and thermal Free Energies -616.087246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8276 -0.7943 0.3578 1.2016

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1999 -84.2394 -89.5843 -1.1094 -2.7563 -1.3763

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