GENERAL INFO

Title: 000210553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1027.88605525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1616 0.4256 0.0397 1.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4002 -127.7108 -134.8647 -11.1077 -8.5025 0.9083

JOB |

Energies

Energy Value Units
SCF Done: -1027.88603901 Eh
Zero-point correction 0.349923 Eh
Thermal correction to Energy 0.369301 Eh
Thermal correction to Enthalpy 0.370245 Eh
Thermal correction to Gibbs Free Energy 0.299864 Eh
Sum of electronic and zero-point Energies -1027.536116 Eh
Sum of electronic and thermal Energies -1027.516738 Eh
Sum of electronic and thermal Enthalpies -1027.515794 Eh
Sum of electronic and thermal Free Energies -1027.586175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1705 -0.4034 0.0020 1.2381

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0209 -128.0827 -135.0015 -11.4460 7.4986 -0.1256

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