GENERAL INFO

Title: 000036054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -573.169265356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8617 0.9292 -1.5366 3.3784

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6620 -79.5604 -77.9455 3.3860 6.9492 -3.7632

JOB |

Energies

Energy Value Units
SCF Done: -573.169268529 Eh
Zero-point correction 0.294414 Eh
Thermal correction to Energy 0.308773 Eh
Thermal correction to Enthalpy 0.309717 Eh
Thermal correction to Gibbs Free Energy 0.253236 Eh
Sum of electronic and zero-point Energies -572.874855 Eh
Sum of electronic and thermal Energies -572.860496 Eh
Sum of electronic and thermal Enthalpies -572.859552 Eh
Sum of electronic and thermal Free Energies -572.916033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8835 -1.0553 1.4098 3.3787

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5963 -78.7832 -78.8905 -2.7345 -7.0162 -3.8301

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