GENERAL INFO

Title: 000145716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -478.497107271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3283 0.7245 -3.4832 3.5729

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4394 -63.9132 -73.2232 -0.8459 -0.3110 0.5611

JOB |

Energies

Energy Value Units
SCF Done: -478.497145867 Eh
Zero-point correction 0.243793 Eh
Thermal correction to Energy 0.256459 Eh
Thermal correction to Enthalpy 0.257403 Eh
Thermal correction to Gibbs Free Energy 0.204195 Eh
Sum of electronic and zero-point Energies -478.253352 Eh
Sum of electronic and thermal Energies -478.240687 Eh
Sum of electronic and thermal Enthalpies -478.239742 Eh
Sum of electronic and thermal Free Energies -478.292951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3622 -0.7640 3.4714 3.5729

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5660 -63.7557 -73.6461 0.9230 0.2072 0.6270

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