GENERAL INFO

Title: 000266877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16O2
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: -959.055081307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9957 2.0644 -0.5451 2.3559

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7943 -116.8658 -131.0506 -5.3328 0.5665 3.9363

JOB |

Energies

Energy Value Units
SCF Done: -959.055000623 Eh
Zero-point correction 0.305872 Eh
Thermal correction to Energy 0.324023 Eh
Thermal correction to Enthalpy 0.324967 Eh
Thermal correction to Gibbs Free Energy 0.257051 Eh
Sum of electronic and zero-point Energies -958.749129 Eh
Sum of electronic and thermal Energies -958.730978 Eh
Sum of electronic and thermal Enthalpies -958.730034 Eh
Sum of electronic and thermal Free Energies -958.797949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2013 -1.9084 0.6811 2.3556

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6437 -117.2746 -131.7006 5.8926 -0.4541 3.0626

Report data Creative Commons License
This HTML file Creative Commons License