GENERAL INFO

Title: 000259267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H26N2O
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: -1075.34816474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7543 -2.8492 -1.6062 3.7115

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8431 -139.4634 -155.5237 -15.5803 -6.3280 6.3470

JOB |

Energies

Energy Value Units
SCF Done: -1075.34820625 Eh
Zero-point correction 0.437500 Eh
Thermal correction to Energy 0.459234 Eh
Thermal correction to Enthalpy 0.460178 Eh
Thermal correction to Gibbs Free Energy 0.385270 Eh
Sum of electronic and zero-point Energies -1074.910706 Eh
Sum of electronic and thermal Energies -1074.888973 Eh
Sum of electronic and thermal Enthalpies -1074.888028 Eh
Sum of electronic and thermal Free Energies -1074.962937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8386 1.7635 1.6162 3.7121

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6769 -150.4865 -155.6016 7.8763 8.2735 3.1084

Report data Creative Commons License
This HTML file Creative Commons License