GENERAL INFO

Title: 000035160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -515.520483135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3119 0.0025 0.0346 0.3138

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6572 -71.2894 -72.9052 0.0022 0.2462 -0.0141

JOB |

Energies

Energy Value Units
SCF Done: -515.520482966 Eh
Zero-point correction 0.227445 Eh
Thermal correction to Energy 0.238656 Eh
Thermal correction to Enthalpy 0.239600 Eh
Thermal correction to Gibbs Free Energy 0.189610 Eh
Sum of electronic and zero-point Energies -515.293038 Eh
Sum of electronic and thermal Energies -515.281827 Eh
Sum of electronic and thermal Enthalpies -515.280883 Eh
Sum of electronic and thermal Free Energies -515.330873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3119 0.0027 -0.0344 0.3138

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7294 -71.2893 -72.9073 -0.0016 0.2327 0.0125

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