GENERAL INFO

Title: 000188012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1070.06436605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7485 4.2172 -0.2499 4.2904

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0263 -128.6691 -154.1899 -1.4245 -4.5892 -2.4914

JOB |

Energies

Energy Value Units
SCF Done: -1070.06442421 Eh
Zero-point correction 0.287939 Eh
Thermal correction to Energy 0.305518 Eh
Thermal correction to Enthalpy 0.306462 Eh
Thermal correction to Gibbs Free Energy 0.243894 Eh
Sum of electronic and zero-point Energies -1069.776485 Eh
Sum of electronic and thermal Energies -1069.758906 Eh
Sum of electronic and thermal Enthalpies -1069.757962 Eh
Sum of electronic and thermal Free Energies -1069.820530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7047 4.2321 0.0095 4.2904

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1551 -127.8993 -154.2469 1.4929 -5.2495 1.0047

Report data Creative Commons License
This HTML file Creative Commons License