GENERAL INFO

Title: 000020938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 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: -904.405951453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4319 -1.0945 -0.8613 1.9975

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0487 -132.9432 -137.0821 2.2608 -0.3221 1.7144

JOB |

Energies

Energy Value Units
SCF Done: -904.405908828 Eh
Zero-point correction 0.444834 Eh
Thermal correction to Energy 0.467767 Eh
Thermal correction to Enthalpy 0.468711 Eh
Thermal correction to Gibbs Free Energy 0.388985 Eh
Sum of electronic and zero-point Energies -903.961074 Eh
Sum of electronic and thermal Energies -903.938142 Eh
Sum of electronic and thermal Enthalpies -903.937197 Eh
Sum of electronic and thermal Free Energies -904.016924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4442 -1.2539 0.5782 1.9981

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2459 -132.7325 -137.5850 -2.2838 -0.0817 -0.8182

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