GENERAL INFO

Title: 000188782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 6
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: -871.642381195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2947 -1.9211 -0.3588 3.8308

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0503 -100.2577 -121.7525 11.4258 -1.9405 7.1181

JOB |

Energies

Energy Value Units
SCF Done: -871.642319326 Eh
Zero-point correction 0.309232 Eh
Thermal correction to Energy 0.328400 Eh
Thermal correction to Enthalpy 0.329344 Eh
Thermal correction to Gibbs Free Energy 0.258404 Eh
Sum of electronic and zero-point Energies -871.333088 Eh
Sum of electronic and thermal Energies -871.313919 Eh
Sum of electronic and thermal Enthalpies -871.312975 Eh
Sum of electronic and thermal Free Energies -871.383915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4729 -1.6097 -0.1620 3.8313

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3939 -100.2447 -123.5576 -11.9483 -4.2265 -2.0867

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