GENERAL INFO

Title: 000078350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 24 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: -575.528951147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -2.1218 0.0019 2.1218

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3445 -85.5471 -83.2093 -0.0132 -20.1408 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -575.528953137 Eh
Zero-point correction 0.336239 Eh
Thermal correction to Energy 0.354299 Eh
Thermal correction to Enthalpy 0.355243 Eh
Thermal correction to Gibbs Free Energy 0.287928 Eh
Sum of electronic and zero-point Energies -575.192714 Eh
Sum of electronic and thermal Energies -575.174654 Eh
Sum of electronic and thermal Enthalpies -575.173710 Eh
Sum of electronic and thermal Free Energies -575.241025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -2.1218 -0.0002 2.1218

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9050 -85.6452 -83.6489 0.0009 -19.9510 -0.0002

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