GENERAL INFO

Title: 000292338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26N4
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: -995.331365973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 6.7303 -0.0452 6.7305

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7909 -127.4894 -132.0937 -0.0529 -9.7745 -0.0404

JOB |

Energies

Energy Value Units
SCF Done: -995.331362264 Eh
Zero-point correction 0.419120 Eh
Thermal correction to Energy 0.444051 Eh
Thermal correction to Enthalpy 0.444995 Eh
Thermal correction to Gibbs Free Energy 0.360060 Eh
Sum of electronic and zero-point Energies -994.912242 Eh
Sum of electronic and thermal Energies -994.887311 Eh
Sum of electronic and thermal Enthalpies -994.886367 Eh
Sum of electronic and thermal Free Energies -994.971303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0058 -6.7309 0.0025 6.7309

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2536 -127.7883 -133.6352 -0.0011 8.0603 0.0122

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