GENERAL INFO

Title: 000056462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 5 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: -1082.01843817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7840 4.1268 -0.7209 4.5533

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8014 -142.7620 -142.7282 -39.7443 10.0977 5.3897

JOB |

Energies

Energy Value Units
SCF Done: -1082.01851443 Eh
Zero-point correction 0.343900 Eh
Thermal correction to Energy 0.364168 Eh
Thermal correction to Enthalpy 0.365112 Eh
Thermal correction to Gibbs Free Energy 0.291238 Eh
Sum of electronic and zero-point Energies -1081.674614 Eh
Sum of electronic and thermal Energies -1081.654347 Eh
Sum of electronic and thermal Enthalpies -1081.653402 Eh
Sum of electronic and thermal Free Energies -1081.727277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8180 -4.1719 -0.1486 4.5532

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6005 -144.1776 -140.5665 41.0398 -1.7135 4.3235

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