GENERAL INFO

Title: 000125221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 22 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: -574.350392900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1877 -3.0018 0.7840 3.1081

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6860 -78.1974 -82.7161 14.7109 -4.3575 1.0062

JOB |

Energies

Energy Value Units
SCF Done: -574.350383180 Eh
Zero-point correction 0.312862 Eh
Thermal correction to Energy 0.330275 Eh
Thermal correction to Enthalpy 0.331220 Eh
Thermal correction to Gibbs Free Energy 0.265676 Eh
Sum of electronic and zero-point Energies -574.037522 Eh
Sum of electronic and thermal Energies -574.020108 Eh
Sum of electronic and thermal Enthalpies -574.019164 Eh
Sum of electronic and thermal Free Energies -574.084707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2289 -3.0076 -0.7503 3.1082

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2762 -78.7852 -82.5773 -14.8983 -4.1983 -0.9195

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