GENERAL INFO

Title: 000237087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28N4
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: -958.468199160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2652 -2.0020 -1.1380 3.9956

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1246 -133.7382 -139.4047 4.9947 -12.7020 7.9047

JOB |

Energies

Energy Value Units
SCF Done: -958.468100481 Eh
Zero-point correction 0.437560 Eh
Thermal correction to Energy 0.462051 Eh
Thermal correction to Enthalpy 0.462995 Eh
Thermal correction to Gibbs Free Energy 0.379944 Eh
Sum of electronic and zero-point Energies -958.030540 Eh
Sum of electronic and thermal Energies -958.006049 Eh
Sum of electronic and thermal Enthalpies -958.005105 Eh
Sum of electronic and thermal Free Energies -958.088156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2712 2.2687 -0.3346 3.9949

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7128 -127.0694 -146.0543 3.5285 10.0532 -0.4191

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