GENERAL INFO

Title: 000240729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H17N3
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: -440.584627786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7024 2.9617 -0.1324 3.0467

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0879 -61.7579 -66.2464 2.0433 0.4097 2.6080

JOB |

Energies

Energy Value Units
SCF Done: -440.584616502 Eh
Zero-point correction 0.239808 Eh
Thermal correction to Energy 0.252314 Eh
Thermal correction to Enthalpy 0.253258 Eh
Thermal correction to Gibbs Free Energy 0.200918 Eh
Sum of electronic and zero-point Energies -440.344808 Eh
Sum of electronic and thermal Energies -440.332303 Eh
Sum of electronic and thermal Enthalpies -440.331359 Eh
Sum of electronic and thermal Free Energies -440.383699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1444 3.0247 -0.3425 3.0475

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4188 -63.1842 -65.6127 -1.1533 0.3647 -2.4308

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