GENERAL INFO

Title: 000222511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C29H28N2O
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: -1304.83262699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8943 -4.1530 -1.3568 4.7620

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2550 -182.8884 -178.9084 -4.7611 0.7417 0.0704

JOB |

Energies

Energy Value Units
SCF Done: -1304.83258458 Eh
Zero-point correction 0.490427 Eh
Thermal correction to Energy 0.518956 Eh
Thermal correction to Enthalpy 0.519900 Eh
Thermal correction to Gibbs Free Energy 0.426509 Eh
Sum of electronic and zero-point Energies -1304.342157 Eh
Sum of electronic and thermal Energies -1304.313628 Eh
Sum of electronic and thermal Enthalpies -1304.312684 Eh
Sum of electronic and thermal Free Energies -1304.406075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2563 2.7102 2.1740 4.7618

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5918 -175.6504 -179.1203 -3.1937 1.2103 0.0414

Report data Creative Commons License
This HTML file Creative Commons License