GENERAL INFO

Title: 000041850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 4 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: -837.390610007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1744 -2.0744 2.0063 5.9248

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7976 -133.3988 -122.7973 -8.1759 3.3820 10.2739

JOB |

Energies

Energy Value Units
SCF Done: -837.390593113 Eh
Zero-point correction 0.298495 Eh
Thermal correction to Energy 0.318586 Eh
Thermal correction to Enthalpy 0.319530 Eh
Thermal correction to Gibbs Free Energy 0.248455 Eh
Sum of electronic and zero-point Energies -837.092098 Eh
Sum of electronic and thermal Energies -837.072008 Eh
Sum of electronic and thermal Enthalpies -837.071063 Eh
Sum of electronic and thermal Free Energies -837.142138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3207 -2.3241 -1.1810 5.9250

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6485 -139.4813 -117.4496 6.1129 -0.2753 -4.3754

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