GENERAL INFO

Title: 000126632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 4 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: -990.083653106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1187 2.1220 5.2324 5.7560

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9591 -114.8228 -119.6743 8.0409 -6.8330 7.3710

JOB |

Energies

Energy Value Units
SCF Done: -990.083594886 Eh
Zero-point correction 0.353576 Eh
Thermal correction to Energy 0.376230 Eh
Thermal correction to Enthalpy 0.377174 Eh
Thermal correction to Gibbs Free Energy 0.298087 Eh
Sum of electronic and zero-point Energies -989.730019 Eh
Sum of electronic and thermal Energies -989.707365 Eh
Sum of electronic and thermal Enthalpies -989.706421 Eh
Sum of electronic and thermal Free Energies -989.785508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7457 3.1230 4.7772 5.7559

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4824 -114.1776 -122.5978 7.0240 -6.2631 6.9200

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