GENERAL INFO

Title: 000192191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 N 1 O 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1172.06920185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5811 -2.5893 2.6136 11.2025

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7992 -136.7227 -136.9172 -5.8361 -5.4773 0.0460

JOB |

Energies

Energy Value Units
SCF Done: -1172.06934762 Eh
Zero-point correction 0.477406 Eh
Thermal correction to Energy 0.503015 Eh
Thermal correction to Enthalpy 0.503959 Eh
Thermal correction to Gibbs Free Energy 0.419269 Eh
Sum of electronic and zero-point Energies -1171.591942 Eh
Sum of electronic and thermal Energies -1171.566333 Eh
Sum of electronic and thermal Enthalpies -1171.565389 Eh
Sum of electronic and thermal Free Energies -1171.650078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6564 1.9396 2.4322 10.1452

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9337 -134.4218 -136.7753 -7.3159 5.2810 -1.5715

Report data Creative Commons License
This HTML file Creative Commons License