GENERAL INFO

Title: 000118594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -402.489981807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0473 0.9664 0.4788 1.0795

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7600 -57.1905 -59.0766 1.8205 -5.8892 -3.6776

JOB |

Energies

Energy Value Units
SCF Done: -402.490034805 Eh
Zero-point correction 0.234762 Eh
Thermal correction to Energy 0.247260 Eh
Thermal correction to Enthalpy 0.248204 Eh
Thermal correction to Gibbs Free Energy 0.195691 Eh
Sum of electronic and zero-point Energies -402.255273 Eh
Sum of electronic and thermal Energies -402.242775 Eh
Sum of electronic and thermal Enthalpies -402.241831 Eh
Sum of electronic and thermal Free Energies -402.294343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0187 0.8583 -0.6539 1.0791

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4556 -55.8894 -60.6952 -3.0210 -5.0993 3.0029

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