GENERAL INFO

Title: 000044062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 26 N 2
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: -1076.29092039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3647 -1.7212 -1.1262 3.1341

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5203 -151.9181 -154.9474 6.7116 -0.4334 0.0246

JOB |

Energies

Energy Value Units
SCF Done: -1076.29090564 Eh
Zero-point correction 0.442725 Eh
Thermal correction to Energy 0.466803 Eh
Thermal correction to Enthalpy 0.467748 Eh
Thermal correction to Gibbs Free Energy 0.383347 Eh
Sum of electronic and zero-point Energies -1075.848181 Eh
Sum of electronic and thermal Energies -1075.824102 Eh
Sum of electronic and thermal Enthalpies -1075.823158 Eh
Sum of electronic and thermal Free Energies -1075.907558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3918 1.7192 1.0709 3.1342

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7716 -151.6161 -154.9783 -6.2044 0.5534 -0.1293

Report data Creative Commons License
This HTML file Creative Commons License