GENERAL INFO

Title: 000166477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103605
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: -900.825570602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8355 -0.0131 0.6438 3.8892

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0689 -124.5760 -135.5828 1.7548 -4.6368 5.5773

JOB |

Energies

Energy Value Units
SCF Done: -900.825603158 Eh
Zero-point correction 0.378395 Eh
Thermal correction to Energy 0.399260 Eh
Thermal correction to Enthalpy 0.400204 Eh
Thermal correction to Gibbs Free Energy 0.326036 Eh
Sum of electronic and zero-point Energies -900.447208 Eh
Sum of electronic and thermal Energies -900.426343 Eh
Sum of electronic and thermal Enthalpies -900.425399 Eh
Sum of electronic and thermal Free Energies -900.499568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8120 0.3581 -0.6825 3.8891

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7209 -122.3637 -137.3935 -1.2914 5.3427 1.7110

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