GENERAL INFO

Title: 000018904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1019.27420267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.4646 1.2405 -2.9245 17.7512

Quadrupole moment

XX YY ZZ XY XZ YZ
19.8872 -89.3873 -126.9643 26.2172 -7.5953 11.1753

JOB |

Energies

Energy Value Units
SCF Done: -1019.27410702 Eh
Zero-point correction 0.489485 Eh
Thermal correction to Energy 0.514743 Eh
Thermal correction to Enthalpy 0.515688 Eh
Thermal correction to Gibbs Free Energy 0.431525 Eh
Sum of electronic and zero-point Energies -1018.784622 Eh
Sum of electronic and thermal Energies -1018.759364 Eh
Sum of electronic and thermal Enthalpies -1018.758419 Eh
Sum of electronic and thermal Free Energies -1018.842582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.8009 3.5002 -3.0687 15.5157

Quadrupole moment

XX YY ZZ XY XZ YZ
18.0434 -94.1993 -128.0567 8.7751 -6.3274 11.0197

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