GENERAL INFO

Title: 000186565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 O 2
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: -882.935983764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0192 -3.0828 -0.0727 3.0837

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2728 -120.4773 -127.4883 -3.9761 -3.5726 -1.0380

JOB |

Energies

Energy Value Units
SCF Done: -882.935945955 Eh
Zero-point correction 0.294518 Eh
Thermal correction to Energy 0.311232 Eh
Thermal correction to Enthalpy 0.312177 Eh
Thermal correction to Gibbs Free Energy 0.251398 Eh
Sum of electronic and zero-point Energies -882.641428 Eh
Sum of electronic and thermal Energies -882.624714 Eh
Sum of electronic and thermal Enthalpies -882.623769 Eh
Sum of electronic and thermal Free Energies -882.684547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0474 -3.0770 0.1943 3.0835

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3683 -119.3337 -127.6459 3.9149 -3.4959 0.7775

Report data Creative Commons License
This HTML file Creative Commons License