GENERAL INFO

Title: 000288750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28N4
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: -1034.58361250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0113 6.3775 0.1681 6.3797

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0712 -134.3541 -154.1053 0.3069 -16.3273 0.5573

JOB |

Energies

Energy Value Units
SCF Done: -1034.58362281 Eh
Zero-point correction 0.447061 Eh
Thermal correction to Energy 0.473304 Eh
Thermal correction to Enthalpy 0.474248 Eh
Thermal correction to Gibbs Free Energy 0.386382 Eh
Sum of electronic and zero-point Energies -1034.136562 Eh
Sum of electronic and thermal Energies -1034.110319 Eh
Sum of electronic and thermal Enthalpies -1034.109375 Eh
Sum of electronic and thermal Free Energies -1034.197241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0206 -6.3798 0.0067 6.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9794 -134.6736 -155.2158 -0.0613 14.1726 -0.0558

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