GENERAL INFO

Title: 000259427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H30N4
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: -997.696266225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 -1.2076 0.0033 1.2076

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4688 -136.5547 -150.1026 0.0019 -1.4152 -0.0122

JOB |

Energies

Energy Value Units
SCF Done: -997.696208969 Eh
Zero-point correction 0.469379 Eh
Thermal correction to Energy 0.492372 Eh
Thermal correction to Enthalpy 0.493316 Eh
Thermal correction to Gibbs Free Energy 0.414299 Eh
Sum of electronic and zero-point Energies -997.226830 Eh
Sum of electronic and thermal Energies -997.203837 Eh
Sum of electronic and thermal Enthalpies -997.202893 Eh
Sum of electronic and thermal Free Energies -997.281910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 -1.2075 0.0026 1.2075

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5895 -136.0696 -149.9843 -0.0032 -2.9911 -0.0049

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