GENERAL INFO

Title: 000044688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 N 1 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: -1022.39787741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0903 1.3544 -1.1224 3.5558

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5190 -141.7240 -146.5663 -2.4940 -4.5109 -0.0169

JOB |

Energies

Energy Value Units
SCF Done: -1022.39788364 Eh
Zero-point correction 0.460986 Eh
Thermal correction to Energy 0.485498 Eh
Thermal correction to Enthalpy 0.486442 Eh
Thermal correction to Gibbs Free Energy 0.405856 Eh
Sum of electronic and zero-point Energies -1021.936897 Eh
Sum of electronic and thermal Energies -1021.912386 Eh
Sum of electronic and thermal Enthalpies -1021.911442 Eh
Sum of electronic and thermal Free Energies -1021.992027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9433 -1.5951 -1.1971 3.5553

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2536 -141.2358 -145.8530 -1.2646 3.6623 0.2464

Report data Creative Commons License
This HTML file Creative Commons License