GENERAL INFO

Title: 000091297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -477.383066442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4234 -2.7380 -0.0012 4.3836

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4898 -71.1515 -65.1516 -11.9438 -0.0113 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -477.383043609 Eh
Zero-point correction 0.217484 Eh
Thermal correction to Energy 0.230828 Eh
Thermal correction to Enthalpy 0.231772 Eh
Thermal correction to Gibbs Free Energy 0.177644 Eh
Sum of electronic and zero-point Energies -477.165560 Eh
Sum of electronic and thermal Energies -477.152216 Eh
Sum of electronic and thermal Enthalpies -477.151272 Eh
Sum of electronic and thermal Free Energies -477.205399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2259 -2.9675 0.0010 4.3832

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5952 -73.1469 -65.1515 -12.6635 -0.0030 0.0089

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