GENERAL INFO

Title: 000110029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -571.924784290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4725 -0.2327 -1.4263 4.7002

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9688 -77.4178 -79.9174 -6.6108 -13.8009 -0.8795

JOB |

Energies

Energy Value Units
SCF Done: -571.924817353 Eh
Zero-point correction 0.270204 Eh
Thermal correction to Energy 0.284464 Eh
Thermal correction to Enthalpy 0.285408 Eh
Thermal correction to Gibbs Free Energy 0.227056 Eh
Sum of electronic and zero-point Energies -571.654613 Eh
Sum of electronic and thermal Energies -571.640353 Eh
Sum of electronic and thermal Enthalpies -571.639409 Eh
Sum of electronic and thermal Free Energies -571.697761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4750 -0.3370 1.3976 4.7002

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8801 -77.9353 -79.7583 7.5496 -14.0600 1.3505

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