GENERAL INFO

Title: 000209775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 26 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: -1415.90612463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1194 6.8551 -1.3987 6.9973

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7225 -198.3198 -194.9821 5.0267 -6.2088 -1.6232

JOB |

Energies

Energy Value Units
SCF Done: -1415.90611631 Eh
Zero-point correction 0.471464 Eh
Thermal correction to Energy 0.499979 Eh
Thermal correction to Enthalpy 0.500924 Eh
Thermal correction to Gibbs Free Energy 0.408062 Eh
Sum of electronic and zero-point Energies -1415.434652 Eh
Sum of electronic and thermal Energies -1415.406137 Eh
Sum of electronic and thermal Enthalpies -1415.405193 Eh
Sum of electronic and thermal Free Energies -1415.498054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 6.8744 -1.3043 6.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3549 -198.6756 -195.2868 4.3629 -5.5203 -1.3883

Report data Creative Commons License
This HTML file Creative Commons License