GENERAL INFO

Title: 000148981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 28 N 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1131.99747539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5788 0.3970 -0.0501 1.6288

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0311 -113.7469 -162.2325 -5.2649 -0.6623 -1.0378

JOB |

Energies

Energy Value Units
SCF Done: -1131.99740945 Eh
Zero-point correction 0.470571 Eh
Thermal correction to Energy 0.497331 Eh
Thermal correction to Enthalpy 0.498275 Eh
Thermal correction to Gibbs Free Energy 0.413103 Eh
Sum of electronic and zero-point Energies -1131.526839 Eh
Sum of electronic and thermal Energies -1131.500078 Eh
Sum of electronic and thermal Enthalpies -1131.499134 Eh
Sum of electronic and thermal Free Energies -1131.584306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4439 0.2576 0.0009 1.4667

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0378 -113.8357 -162.2433 -4.7295 -0.8653 0.7440

Report data Creative Commons License
This HTML file Creative Commons License