GENERAL INFO

Title: 000059027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 4
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: -956.091624568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9683 0.6917 2.3030 4.6400

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5308 -117.5087 -126.5898 1.7193 8.2065 3.0200

JOB |

Energies

Energy Value Units
SCF Done: -956.091582636 Eh
Zero-point correction 0.389550 Eh
Thermal correction to Energy 0.413953 Eh
Thermal correction to Enthalpy 0.414897 Eh
Thermal correction to Gibbs Free Energy 0.329235 Eh
Sum of electronic and zero-point Energies -955.702033 Eh
Sum of electronic and thermal Energies -955.677630 Eh
Sum of electronic and thermal Enthalpies -955.676685 Eh
Sum of electronic and thermal Free Energies -955.762347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0340 -0.0189 -2.2926 4.6400

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8281 -118.2854 -126.3107 -0.2949 -7.9332 2.7954

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