GENERAL INFO

Title: 000207714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -952.784159793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1923 -2.4027 1.2636 2.7215

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6513 -125.8603 -133.0733 4.4744 -1.6002 5.5539

JOB |

Energies

Energy Value Units
SCF Done: -952.784179571 Eh
Zero-point correction 0.342394 Eh
Thermal correction to Energy 0.361972 Eh
Thermal correction to Enthalpy 0.362916 Eh
Thermal correction to Gibbs Free Energy 0.293883 Eh
Sum of electronic and zero-point Energies -952.441785 Eh
Sum of electronic and thermal Energies -952.422207 Eh
Sum of electronic and thermal Enthalpies -952.421263 Eh
Sum of electronic and thermal Free Energies -952.490296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0241 2.2965 1.4601 2.7215

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3524 -124.0889 -134.1942 5.1170 2.3620 -4.8309

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