GENERAL INFO

Title: 000139023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71603
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: -478.585548285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2387 -1.1345 -0.0337 3.4319

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9087 -70.1489 -67.6556 2.7794 0.2506 -0.0327

JOB |

Energies

Energy Value Units
SCF Done: -478.585550042 Eh
Zero-point correction 0.244229 Eh
Thermal correction to Energy 0.258287 Eh
Thermal correction to Enthalpy 0.259231 Eh
Thermal correction to Gibbs Free Energy 0.201319 Eh
Sum of electronic and zero-point Energies -478.341321 Eh
Sum of electronic and thermal Energies -478.327263 Eh
Sum of electronic and thermal Enthalpies -478.326319 Eh
Sum of electronic and thermal Free Energies -478.384231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2423 1.1247 0.0049 3.4319

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4175 -70.1186 -67.6536 -2.9405 -0.0516 0.0183

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