GENERAL INFO

Title: 000026894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 N 2
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: -850.304736433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9484 0.7707 -3.3949 4.5621

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9871 -128.2098 -133.6025 0.8663 -10.5065 3.4537

JOB |

Energies

Energy Value Units
SCF Done: -850.304731270 Eh
Zero-point correction 0.445316 Eh
Thermal correction to Energy 0.469888 Eh
Thermal correction to Enthalpy 0.470832 Eh
Thermal correction to Gibbs Free Energy 0.390157 Eh
Sum of electronic and zero-point Energies -849.859416 Eh
Sum of electronic and thermal Energies -849.834843 Eh
Sum of electronic and thermal Enthalpies -849.833899 Eh
Sum of electronic and thermal Free Energies -849.914574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8571 0.8391 -3.4563 4.5621

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5028 -128.4557 -134.4007 1.1947 -10.5726 4.0358

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