GENERAL INFO

Title: 000186890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1110.32259883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3530 -1.6559 -1.3573 2.5328

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2859 -127.1667 -155.5525 -12.7426 6.0933 3.2646

JOB |

Energies

Energy Value Units
SCF Done: -1110.32266043 Eh
Zero-point correction 0.321331 Eh
Thermal correction to Energy 0.342310 Eh
Thermal correction to Enthalpy 0.343255 Eh
Thermal correction to Gibbs Free Energy 0.270647 Eh
Sum of electronic and zero-point Energies -1110.001330 Eh
Sum of electronic and thermal Energies -1109.980350 Eh
Sum of electronic and thermal Enthalpies -1109.979406 Eh
Sum of electronic and thermal Free Energies -1110.052013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3782 1.5618 1.4415 2.5330

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5357 -127.2336 -155.2191 12.7252 -5.7672 4.2867

Report data Creative Commons License
This HTML file Creative Commons License