GENERAL INFO

Title: 000025977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 N 1 O 2
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: -1098.75442647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1992 -0.4934 -1.9502 2.3420

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9595 -151.6080 -153.6338 3.7347 2.8274 0.8346

JOB |

Energies

Energy Value Units
SCF Done: -1098.75437187 Eh
Zero-point correction 0.485217 Eh
Thermal correction to Energy 0.512162 Eh
Thermal correction to Enthalpy 0.513106 Eh
Thermal correction to Gibbs Free Energy 0.423681 Eh
Sum of electronic and zero-point Energies -1098.269155 Eh
Sum of electronic and thermal Energies -1098.242210 Eh
Sum of electronic and thermal Enthalpies -1098.241266 Eh
Sum of electronic and thermal Free Energies -1098.330691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4323 1.2252 -1.3911 2.3426

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0321 -152.8229 -153.8969 2.7017 -0.1533 0.3749

Report data Creative Commons License
This HTML file Creative Commons License