GENERAL INFO

Title: 000149421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -806.595674080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5868 -0.8242 0.0001 1.7880

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6018 -102.3396 -124.5461 0.9900 0.0011 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -806.595673311 Eh
Zero-point correction 0.269072 Eh
Thermal correction to Energy 0.283212 Eh
Thermal correction to Enthalpy 0.284157 Eh
Thermal correction to Gibbs Free Energy 0.229017 Eh
Sum of electronic and zero-point Energies -806.326601 Eh
Sum of electronic and thermal Energies -806.312461 Eh
Sum of electronic and thermal Enthalpies -806.311517 Eh
Sum of electronic and thermal Free Energies -806.366656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5782 0.8406 0.0001 1.7881

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7451 -102.3996 -124.5461 0.9087 -0.0011 0.0004

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