GENERAL INFO

Title: 000007777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 19 N 3
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: -441.750294469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6004 0.9236 -0.4430 1.1873

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0805 -55.7967 -61.8920 3.8475 -4.4318 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -441.750330939 Eh
Zero-point correction 0.263524 Eh
Thermal correction to Energy 0.277121 Eh
Thermal correction to Enthalpy 0.278065 Eh
Thermal correction to Gibbs Free Energy 0.222380 Eh
Sum of electronic and zero-point Energies -441.486807 Eh
Sum of electronic and thermal Energies -441.473210 Eh
Sum of electronic and thermal Enthalpies -441.472265 Eh
Sum of electronic and thermal Free Energies -441.527951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6118 -0.9103 0.4547 1.1873

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6866 -55.7895 -62.4155 -3.3076 5.3071 -0.1447

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