GENERAL INFO

Title: 000022417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 5 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: -1195.06103652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5183 2.3039 0.3220 10.7724

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.1765 -164.7319 -151.4219 21.9904 3.1247 3.0146

JOB |

Energies

Energy Value Units
SCF Done: -1195.06106585 Eh
Zero-point correction 0.345971 Eh
Thermal correction to Energy 0.371316 Eh
Thermal correction to Enthalpy 0.372260 Eh
Thermal correction to Gibbs Free Energy 0.286621 Eh
Sum of electronic and zero-point Energies -1194.715095 Eh
Sum of electronic and thermal Energies -1194.689750 Eh
Sum of electronic and thermal Enthalpies -1194.688806 Eh
Sum of electronic and thermal Free Energies -1194.774445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5460 2.1478 -0.4600 10.7724

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.0313 -165.6314 -151.2952 -22.0115 2.6871 -3.0517

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