GENERAL INFO

Title: 000283228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14O3
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: -956.842365025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7952 -3.6840 -0.1068 5.2903

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6647 -131.6570 -122.8975 -5.4617 -3.4119 -1.0656

JOB |

Energies

Energy Value Units
SCF Done: -956.842365200 Eh
Zero-point correction 0.273225 Eh
Thermal correction to Energy 0.291945 Eh
Thermal correction to Enthalpy 0.292889 Eh
Thermal correction to Gibbs Free Energy 0.223261 Eh
Sum of electronic and zero-point Energies -956.569141 Eh
Sum of electronic and thermal Energies -956.550420 Eh
Sum of electronic and thermal Enthalpies -956.549476 Eh
Sum of electronic and thermal Free Energies -956.619104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7913 0.1369 3.6862 5.2897

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2658 -122.9640 -132.5422 -1.6276 5.9524 0.0693

Report data Creative Commons License
This HTML file Creative Commons License