GENERAL INFO

Title: 000187499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 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: -919.713757530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0001 -2.0124 2.0124

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3485 -107.9000 -128.2785 -15.7407 -0.0006 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -919.713745753 Eh
Zero-point correction 0.277513 Eh
Thermal correction to Energy 0.294097 Eh
Thermal correction to Enthalpy 0.295042 Eh
Thermal correction to Gibbs Free Energy 0.232681 Eh
Sum of electronic and zero-point Energies -919.436233 Eh
Sum of electronic and thermal Energies -919.419648 Eh
Sum of electronic and thermal Enthalpies -919.418704 Eh
Sum of electronic and thermal Free Energies -919.481065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0001 2.0125 2.0125

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8040 -108.4440 -128.2951 16.2996 0.0007 0.0021

Report data Creative Commons License
This HTML file Creative Commons License