GENERAL INFO

Title: 000066799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 4
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: -801.570030358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0235 0.0431 3.1273 3.1277

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7441 -105.9853 -108.6418 4.3383 0.1497 -0.0050

JOB |

Energies

Energy Value Units
SCF Done: -801.570035990 Eh
Zero-point correction 0.325722 Eh
Thermal correction to Energy 0.345660 Eh
Thermal correction to Enthalpy 0.346604 Eh
Thermal correction to Gibbs Free Energy 0.279197 Eh
Sum of electronic and zero-point Energies -801.244314 Eh
Sum of electronic and thermal Energies -801.224376 Eh
Sum of electronic and thermal Enthalpies -801.223432 Eh
Sum of electronic and thermal Free Energies -801.290839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0043 -0.0036 -3.1274 3.1274

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9821 -106.7490 -109.2213 -1.0838 -0.0112 0.0004

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