GENERAL INFO

Title: 000026167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 33 N 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: -949.653255267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3650 -0.5256 0.6522 0.9137

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0948 -146.8922 -139.2477 -1.4938 1.3984 0.8430

JOB |

Energies

Energy Value Units
SCF Done: -949.653166417 Eh
Zero-point correction 0.500143 Eh
Thermal correction to Energy 0.526216 Eh
Thermal correction to Enthalpy 0.527160 Eh
Thermal correction to Gibbs Free Energy 0.436403 Eh
Sum of electronic and zero-point Energies -949.153023 Eh
Sum of electronic and thermal Energies -949.126951 Eh
Sum of electronic and thermal Enthalpies -949.126006 Eh
Sum of electronic and thermal Free Energies -949.216763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3724 0.3536 -0.7548 0.9129

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2589 -146.0196 -140.1164 0.9857 -1.6339 2.5361

Report data Creative Commons License
This HTML file Creative Commons License