GENERAL INFO

Title: 000163316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 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: -590.409471373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2427 3.2689 -1.7666 3.7236

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9383 -84.5545 -80.6643 11.5632 -2.3778 4.9562

JOB |

Energies

Energy Value Units
SCF Done: -590.409488585 Eh
Zero-point correction 0.223000 Eh
Thermal correction to Energy 0.234465 Eh
Thermal correction to Enthalpy 0.235409 Eh
Thermal correction to Gibbs Free Energy 0.184701 Eh
Sum of electronic and zero-point Energies -590.186489 Eh
Sum of electronic and thermal Energies -590.175023 Eh
Sum of electronic and thermal Enthalpies -590.174079 Eh
Sum of electronic and thermal Free Energies -590.224787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3648 -3.4037 1.4647 3.7234

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3479 -86.2077 -79.9169 -10.9997 0.9228 4.9354

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