GENERAL INFO

Title: 000094145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 2 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: -997.015566434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0832 -0.4337 0.1703 0.4733

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0653 -133.4312 -136.1028 -0.5890 -5.0880 -1.3705

JOB |

Energies

Energy Value Units
SCF Done: -997.015493553 Eh
Zero-point correction 0.395971 Eh
Thermal correction to Energy 0.415668 Eh
Thermal correction to Enthalpy 0.416612 Eh
Thermal correction to Gibbs Free Energy 0.347715 Eh
Sum of electronic and zero-point Energies -996.619522 Eh
Sum of electronic and thermal Energies -996.599826 Eh
Sum of electronic and thermal Enthalpies -996.598882 Eh
Sum of electronic and thermal Free Energies -996.667779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0913 -0.4026 -0.2315 0.4734

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7497 -133.8532 -135.9438 1.3285 -4.7477 1.7895

Report data Creative Commons License
This HTML file Creative Commons License