GENERAL INFO

Title: 000186088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 O 3
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: -958.071089038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0586 5.1444 -1.7711 5.4410

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8568 -132.1511 -125.8292 -4.7997 -4.0422 8.6221

JOB |

Energies

Energy Value Units
SCF Done: -958.071158208 Eh
Zero-point correction 0.298695 Eh
Thermal correction to Energy 0.316455 Eh
Thermal correction to Enthalpy 0.317399 Eh
Thermal correction to Gibbs Free Energy 0.252421 Eh
Sum of electronic and zero-point Energies -957.772464 Eh
Sum of electronic and thermal Energies -957.754704 Eh
Sum of electronic and thermal Enthalpies -957.753759 Eh
Sum of electronic and thermal Free Energies -957.818737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1050 5.2127 1.5559 5.4410

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5753 -133.8132 -125.0783 3.7035 -4.4954 -8.1843

Report data Creative Commons License
This HTML file Creative Commons License