GENERAL INFO

Title: 000134975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -723.063944752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3709 -1.5294 -0.0116 2.0539

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2769 -96.7959 -99.0217 -0.0503 -0.0163 -0.0894

JOB |

Energies

Energy Value Units
SCF Done: -723.063941396 Eh
Zero-point correction 0.270548 Eh
Thermal correction to Energy 0.286066 Eh
Thermal correction to Enthalpy 0.287010 Eh
Thermal correction to Gibbs Free Energy 0.227992 Eh
Sum of electronic and zero-point Energies -722.793393 Eh
Sum of electronic and thermal Energies -722.777876 Eh
Sum of electronic and thermal Enthalpies -722.776931 Eh
Sum of electronic and thermal Free Energies -722.835949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4634 -1.4408 -0.0043 2.0537

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1745 -96.5850 -99.0218 -0.6709 -0.0613 -0.1183

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