GENERAL INFO

Title: 000018577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 N 1 O 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1173.85788602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1387 1.9110 2.4976 4.4432

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4667 -150.0557 -162.3204 -10.1273 -20.4484 7.2248

JOB |

Energies

Energy Value Units
SCF Done: -1173.85786785 Eh
Zero-point correction 0.487914 Eh
Thermal correction to Energy 0.516526 Eh
Thermal correction to Enthalpy 0.517470 Eh
Thermal correction to Gibbs Free Energy 0.426566 Eh
Sum of electronic and zero-point Energies -1173.369954 Eh
Sum of electronic and thermal Energies -1173.341342 Eh
Sum of electronic and thermal Enthalpies -1173.340398 Eh
Sum of electronic and thermal Free Energies -1173.431302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2092 -1.6921 2.5665 4.4440

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6060 -151.7619 -161.5443 -8.6237 21.4331 -6.0822

Report data Creative Commons License
This HTML file Creative Commons License