GENERAL INFO

Title: 000146947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -768.544746810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8264 -4.1200 0.0011 4.2021

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6573 -105.6868 -114.5088 11.9423 -0.0028 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -768.544758078 Eh
Zero-point correction 0.263204 Eh
Thermal correction to Energy 0.277720 Eh
Thermal correction to Enthalpy 0.278664 Eh
Thermal correction to Gibbs Free Energy 0.220113 Eh
Sum of electronic and zero-point Energies -768.281554 Eh
Sum of electronic and thermal Energies -768.267038 Eh
Sum of electronic and thermal Enthalpies -768.266094 Eh
Sum of electronic and thermal Free Energies -768.324645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8854 4.1077 -0.0011 4.2020

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9259 -105.7108 -114.5091 -11.9607 0.0029 0.0038

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