GENERAL INFO

Title: 000231246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14O2
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: -919.825558758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2580 2.5997 2.0253 5.3843

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7043 -109.6940 -131.6379 13.4701 6.7991 -1.2921

JOB |

Energies

Energy Value Units
SCF Done: -919.825521997 Eh
Zero-point correction 0.280702 Eh
Thermal correction to Energy 0.296455 Eh
Thermal correction to Enthalpy 0.297399 Eh
Thermal correction to Gibbs Free Energy 0.237353 Eh
Sum of electronic and zero-point Energies -919.544820 Eh
Sum of electronic and thermal Energies -919.529067 Eh
Sum of electronic and thermal Enthalpies -919.528123 Eh
Sum of electronic and thermal Free Energies -919.588169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3197 -2.5175 1.9982 5.3843

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9370 -109.1496 -131.7783 12.3502 -6.5563 1.4814

Report data Creative Commons License
This HTML file Creative Commons License