GENERAL INFO

Title: 000152023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 10 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: -992.419905465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7561 -4.5030 0.8001 5.9183

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4606 -115.6824 -137.1509 18.1617 -2.3460 -2.6288

JOB |

Energies

Energy Value Units
SCF Done: -992.419909421 Eh
Zero-point correction 0.235200 Eh
Thermal correction to Energy 0.252245 Eh
Thermal correction to Enthalpy 0.253189 Eh
Thermal correction to Gibbs Free Energy 0.191495 Eh
Sum of electronic and zero-point Energies -992.184709 Eh
Sum of electronic and thermal Energies -992.167664 Eh
Sum of electronic and thermal Enthalpies -992.166720 Eh
Sum of electronic and thermal Free Energies -992.228414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7127 4.5580 0.6838 5.9183

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4312 -116.1425 -137.2171 17.9985 1.8326 2.2583

Report data Creative Commons License
This HTML file Creative Commons License