GENERAL INFO

Title: 000029804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22219
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: -900.843113708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2487 -3.8677 0.2714 4.4822

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7368 -125.4215 -128.5555 2.0575 5.9418 -4.2926

JOB |

Energies

Energy Value Units
SCF Done: -900.843085443 Eh
Zero-point correction 0.378476 Eh
Thermal correction to Energy 0.399040 Eh
Thermal correction to Enthalpy 0.399984 Eh
Thermal correction to Gibbs Free Energy 0.326658 Eh
Sum of electronic and zero-point Energies -900.464609 Eh
Sum of electronic and thermal Energies -900.444045 Eh
Sum of electronic and thermal Enthalpies -900.443101 Eh
Sum of electronic and thermal Free Energies -900.516428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8614 1.8564 -1.3167 4.4822

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9067 -134.9446 -125.7878 5.2822 3.4043 -3.3117

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