GENERAL INFO

Title: 000155687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95887
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: -806.599436113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1333 -1.8998 -0.0113 1.9045

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6338 -100.7100 -124.5028 -9.3294 -0.1334 0.0992

JOB |

Energies

Energy Value Units
SCF Done: -806.599441696 Eh
Zero-point correction 0.268284 Eh
Thermal correction to Energy 0.283633 Eh
Thermal correction to Enthalpy 0.284577 Eh
Thermal correction to Gibbs Free Energy 0.226127 Eh
Sum of electronic and zero-point Energies -806.331158 Eh
Sum of electronic and thermal Energies -806.315809 Eh
Sum of electronic and thermal Enthalpies -806.314864 Eh
Sum of electronic and thermal Free Energies -806.373315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1025 1.9018 0.0060 1.9045

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9427 -100.5154 -124.5032 9.2991 0.0304 0.0084

Report data Creative Commons License
This HTML file Creative Commons License