GENERAL INFO

Title: 000060761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 4 O 2
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: -989.933703964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9833 0.6635 0.1052 1.1909

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2498 -132.4140 -131.4845 9.1484 -2.6192 1.5454

JOB |

Energies

Energy Value Units
SCF Done: -989.933716894 Eh
Zero-point correction 0.346133 Eh
Thermal correction to Energy 0.363745 Eh
Thermal correction to Enthalpy 0.364689 Eh
Thermal correction to Gibbs Free Energy 0.300842 Eh
Sum of electronic and zero-point Energies -989.587584 Eh
Sum of electronic and thermal Energies -989.569972 Eh
Sum of electronic and thermal Enthalpies -989.569028 Eh
Sum of electronic and thermal Free Energies -989.632874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9811 0.6643 0.1188 1.1908

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9772 -132.4233 -131.3703 9.5128 -2.5341 1.4568

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