GENERAL INFO

Title: 000033698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21725
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: -900.841370509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7278 2.1055 -2.7174 4.3884

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7767 -113.0103 -128.4659 7.8451 -1.7367 -4.8878

JOB |

Energies

Energy Value Units
SCF Done: -900.841277153 Eh
Zero-point correction 0.380017 Eh
Thermal correction to Energy 0.399674 Eh
Thermal correction to Enthalpy 0.400618 Eh
Thermal correction to Gibbs Free Energy 0.332201 Eh
Sum of electronic and zero-point Energies -900.461260 Eh
Sum of electronic and thermal Energies -900.441603 Eh
Sum of electronic and thermal Enthalpies -900.440659 Eh
Sum of electronic and thermal Free Energies -900.509076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0273 1.1877 2.9451 4.3873

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5675 -118.4574 -128.0491 -8.7753 -4.0606 4.6856

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