GENERAL INFO

Title: 000060531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 5 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: -1008.05533957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6292 3.3695 0.1842 4.9557

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6269 -131.1512 -134.6639 -8.3396 -1.8834 -2.9217

JOB |

Energies

Energy Value Units
SCF Done: -1008.05536668 Eh
Zero-point correction 0.361865 Eh
Thermal correction to Energy 0.382136 Eh
Thermal correction to Enthalpy 0.383081 Eh
Thermal correction to Gibbs Free Energy 0.311447 Eh
Sum of electronic and zero-point Energies -1007.693501 Eh
Sum of electronic and thermal Energies -1007.673230 Eh
Sum of electronic and thermal Enthalpies -1007.672286 Eh
Sum of electronic and thermal Free Energies -1007.743920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1207 2.7533 0.0272 4.9560

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3281 -134.0390 -134.1089 -7.0586 -0.9292 -3.1236

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