GENERAL INFO

Title: 000131676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -995.379992237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.3253 -0.0002 4.3253

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6275 -140.4984 -148.0871 -0.0007 -7.2641 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -995.379988621 Eh
Zero-point correction 0.420976 Eh
Thermal correction to Energy 0.445184 Eh
Thermal correction to Enthalpy 0.446129 Eh
Thermal correction to Gibbs Free Energy 0.363897 Eh
Sum of electronic and zero-point Energies -994.959012 Eh
Sum of electronic and thermal Energies -994.934804 Eh
Sum of electronic and thermal Enthalpies -994.933860 Eh
Sum of electronic and thermal Free Energies -995.016092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.3253 0.0000 4.3253

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7044 -140.4445 -148.0103 -0.0002 -7.4178 0.0000

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