GENERAL INFO

Title: 000041533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 O 4
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: -955.903193322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0887 1.3152 -0.1596 1.3278

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5847 -126.7693 -118.0173 -14.8606 5.0501 8.7359

JOB |

Energies

Energy Value Units
SCF Done: -955.903193549 Eh
Zero-point correction 0.267784 Eh
Thermal correction to Energy 0.285581 Eh
Thermal correction to Enthalpy 0.286525 Eh
Thermal correction to Gibbs Free Energy 0.220483 Eh
Sum of electronic and zero-point Energies -955.635410 Eh
Sum of electronic and thermal Energies -955.617612 Eh
Sum of electronic and thermal Enthalpies -955.616668 Eh
Sum of electronic and thermal Free Energies -955.682711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0690 -1.3142 0.1775 1.3279

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1174 -126.3022 -118.0900 15.5007 -5.6637 8.5992

Report data Creative Commons License
This HTML file Creative Commons License