GENERAL INFO

Title: 000040792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 4 O 1
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: -913.498997268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2869 -3.8002 -0.4426 5.0439

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5206 -120.2427 -127.9516 21.8421 1.6512 -5.8696

JOB |

Energies

Energy Value Units
SCF Done: -913.499001378 Eh
Zero-point correction 0.311885 Eh
Thermal correction to Energy 0.332122 Eh
Thermal correction to Enthalpy 0.333067 Eh
Thermal correction to Gibbs Free Energy 0.261176 Eh
Sum of electronic and zero-point Energies -913.187116 Eh
Sum of electronic and thermal Energies -913.166879 Eh
Sum of electronic and thermal Enthalpies -913.165935 Eh
Sum of electronic and thermal Free Energies -913.237825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3621 3.5993 1.0853 5.0435

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9559 -117.4336 -129.7877 -22.0422 -7.0473 -3.8928

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