GENERAL INFO

Title: 000118746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 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: -440.558618870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5393 -0.0248 1.1173 1.2409

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7550 -58.6262 -67.2959 3.3239 11.0551 -2.5784

JOB |

Energies

Energy Value Units
SCF Done: -440.558606652 Eh
Zero-point correction 0.244036 Eh
Thermal correction to Energy 0.255177 Eh
Thermal correction to Enthalpy 0.256121 Eh
Thermal correction to Gibbs Free Energy 0.206876 Eh
Sum of electronic and zero-point Energies -440.314571 Eh
Sum of electronic and thermal Energies -440.303430 Eh
Sum of electronic and thermal Enthalpies -440.302486 Eh
Sum of electronic and thermal Free Energies -440.351731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5331 0.0465 1.1196 1.2409

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5209 -58.5654 -67.5622 3.0806 -11.0333 2.4747

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