GENERAL INFO

Title: 000063573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 3 O 3
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: -894.361283028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2052 2.3716 1.4769 3.0427

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2306 -130.8053 -102.5843 -10.7030 3.4410 1.7017

JOB |

Energies

Energy Value Units
SCF Done: -894.361296482 Eh
Zero-point correction 0.290257 Eh
Thermal correction to Energy 0.308070 Eh
Thermal correction to Enthalpy 0.309014 Eh
Thermal correction to Gibbs Free Energy 0.242934 Eh
Sum of electronic and zero-point Energies -894.071039 Eh
Sum of electronic and thermal Energies -894.053227 Eh
Sum of electronic and thermal Enthalpies -894.052283 Eh
Sum of electronic and thermal Free Energies -894.118363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9776 2.5087 -1.4185 3.0432

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6095 -132.6098 -102.6893 6.3818 3.6361 -2.7887

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