GENERAL INFO

Title: 000026736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: -957.259726144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 4.3430 0.4088 4.3622

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.2843 -134.0985 -136.5675 -0.0107 -0.0417 4.7672

JOB |

Energies

Energy Value Units
SCF Done: -957.259725633 Eh
Zero-point correction 0.418427 Eh
Thermal correction to Energy 0.439991 Eh
Thermal correction to Enthalpy 0.440935 Eh
Thermal correction to Gibbs Free Energy 0.363365 Eh
Sum of electronic and zero-point Energies -956.841299 Eh
Sum of electronic and thermal Energies -956.819735 Eh
Sum of electronic and thermal Enthalpies -956.818791 Eh
Sum of electronic and thermal Free Energies -956.896360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 4.3424 -0.4153 4.3622

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.2843 -134.3296 -136.5406 -0.0026 -0.0016 -4.8266

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