GENERAL INFO

Title: 000209458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 N 2 O 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: -925.516128633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1127 -1.2576 -3.3538 4.1585

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0834 -134.2611 -138.7656 1.5376 1.8228 -5.1985

JOB |

Energies

Energy Value Units
SCF Done: -925.516116932 Eh
Zero-point correction 0.455993 Eh
Thermal correction to Energy 0.479499 Eh
Thermal correction to Enthalpy 0.480443 Eh
Thermal correction to Gibbs Free Energy 0.397995 Eh
Sum of electronic and zero-point Energies -925.060124 Eh
Sum of electronic and thermal Energies -925.036618 Eh
Sum of electronic and thermal Enthalpies -925.035674 Eh
Sum of electronic and thermal Free Energies -925.118122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0899 0.7379 -3.5182 4.1581

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2883 -130.0433 -141.0270 3.0965 3.4145 5.0156

Report data Creative Commons License
This HTML file Creative Commons License