GENERAL INFO

Title: 000147015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 3
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: -900.876903035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0222 0.0000 0.0222

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1343 -118.7245 -138.9883 0.0003 -0.1090 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -900.876902304 Eh
Zero-point correction 0.377692 Eh
Thermal correction to Energy 0.399359 Eh
Thermal correction to Enthalpy 0.400303 Eh
Thermal correction to Gibbs Free Energy 0.324649 Eh
Sum of electronic and zero-point Energies -900.499211 Eh
Sum of electronic and thermal Energies -900.477543 Eh
Sum of electronic and thermal Enthalpies -900.476599 Eh
Sum of electronic and thermal Free Energies -900.552253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0222 0.0000 0.0222

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1346 -118.7264 -138.9880 0.0000 0.1813 0.0004

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