GENERAL INFO

Title: 000201914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 31 N 3 O 1
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: -1171.05047780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4333 0.0044 0.4482 2.4743

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7710 -175.4990 -164.3753 -7.4270 -5.0295 3.5315

JOB |

Energies

Energy Value Units
SCF Done: -1171.05048373 Eh
Zero-point correction 0.503551 Eh
Thermal correction to Energy 0.529708 Eh
Thermal correction to Enthalpy 0.530652 Eh
Thermal correction to Gibbs Free Energy 0.443711 Eh
Sum of electronic and zero-point Energies -1170.546933 Eh
Sum of electronic and thermal Energies -1170.520776 Eh
Sum of electronic and thermal Enthalpies -1170.519832 Eh
Sum of electronic and thermal Free Energies -1170.606773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4364 0.0674 -0.4275 2.4746

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4737 -176.0820 -164.1287 6.4035 5.3478 2.8015

Report data Creative Commons License
This HTML file Creative Commons License