GENERAL INFO

Title: 000058847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -553.506778859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3395 -2.5601 -1.6759 9.8280

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2463 -85.9100 -78.9700 -0.9174 3.1871 -0.4910

JOB |

Energies

Energy Value Units
SCF Done: -553.506832301 Eh
Zero-point correction 0.232395 Eh
Thermal correction to Energy 0.247588 Eh
Thermal correction to Enthalpy 0.248532 Eh
Thermal correction to Gibbs Free Energy 0.190302 Eh
Sum of electronic and zero-point Energies -553.274437 Eh
Sum of electronic and thermal Energies -553.259244 Eh
Sum of electronic and thermal Enthalpies -553.258300 Eh
Sum of electronic and thermal Free Energies -553.316530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7499 1.1362 -0.4979 9.8285

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0654 -88.0957 -78.4733 -5.6796 0.2143 1.4093

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