GENERAL INFO

Title: 000055000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -988.631811692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.1762 -0.0001 0.1762

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3607 -130.0775 -123.2029 0.0015 -14.8538 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -988.631798972 Eh
Zero-point correction 0.318925 Eh
Thermal correction to Energy 0.339610 Eh
Thermal correction to Enthalpy 0.340555 Eh
Thermal correction to Gibbs Free Energy 0.263446 Eh
Sum of electronic and zero-point Energies -988.312874 Eh
Sum of electronic and thermal Energies -988.292189 Eh
Sum of electronic and thermal Enthalpies -988.291244 Eh
Sum of electronic and thermal Free Energies -988.368353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 -0.1762 0.1762

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4313 -124.1319 -130.1505 14.1564 0.0010 0.0003

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