GENERAL INFO

Title: 000186555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -883.912514026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8308 -0.7194 0.9676 2.1922

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5634 -114.6740 -135.5499 0.7430 -2.6717 0.8606

JOB |

Energies

Energy Value Units
SCF Done: -883.912527131 Eh
Zero-point correction 0.302719 Eh
Thermal correction to Energy 0.319089 Eh
Thermal correction to Enthalpy 0.320033 Eh
Thermal correction to Gibbs Free Energy 0.260343 Eh
Sum of electronic and zero-point Energies -883.609809 Eh
Sum of electronic and thermal Energies -883.593438 Eh
Sum of electronic and thermal Enthalpies -883.592494 Eh
Sum of electronic and thermal Free Energies -883.652185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8236 0.7703 0.9417 2.1922

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1317 -114.6717 -135.5120 0.9569 2.4169 -1.4197

Report data Creative Commons License
This HTML file Creative Commons License