GENERAL INFO

Title: 000202695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 24 N 2 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: -1376.65098943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7319 -6.4780 1.8798 6.7848

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3023 -189.9915 -187.8131 6.8459 -7.7570 -2.1059

JOB |

Energies

Energy Value Units
SCF Done: -1376.65101203 Eh
Zero-point correction 0.442926 Eh
Thermal correction to Energy 0.470302 Eh
Thermal correction to Enthalpy 0.471247 Eh
Thermal correction to Gibbs Free Energy 0.381154 Eh
Sum of electronic and zero-point Energies -1376.208086 Eh
Sum of electronic and thermal Energies -1376.180710 Eh
Sum of electronic and thermal Enthalpies -1376.179765 Eh
Sum of electronic and thermal Free Energies -1376.269858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7453 6.4904 1.8306 6.7847

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9342 -189.9417 -188.3934 7.1994 6.6107 1.8791

Report data Creative Commons License
This HTML file Creative Commons License