GENERAL INFO

Title: 000039451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -648.086321959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1895 1.2995 0.7428 2.6522

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5190 -83.5275 -92.0240 7.8833 0.3342 0.9040

JOB |

Energies

Energy Value Units
SCF Done: -648.086366975 Eh
Zero-point correction 0.280797 Eh
Thermal correction to Energy 0.297102 Eh
Thermal correction to Enthalpy 0.298046 Eh
Thermal correction to Gibbs Free Energy 0.235860 Eh
Sum of electronic and zero-point Energies -647.805570 Eh
Sum of electronic and thermal Energies -647.789265 Eh
Sum of electronic and thermal Enthalpies -647.788321 Eh
Sum of electronic and thermal Free Energies -647.850507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2174 1.3246 -0.6030 2.6523

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0532 -83.6440 -92.1686 -7.4607 -0.7025 0.0143

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