GENERAL INFO

Title: 000156975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95280
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: -553.531830647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9150 -0.7296 -1.8331 3.5199

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9643 -73.0722 -79.1375 -2.0713 -2.7759 1.2582

JOB |

Energies

Energy Value Units
SCF Done: -553.531849872 Eh
Zero-point correction 0.239314 Eh
Thermal correction to Energy 0.250765 Eh
Thermal correction to Enthalpy 0.251709 Eh
Thermal correction to Gibbs Free Energy 0.200888 Eh
Sum of electronic and zero-point Energies -553.292536 Eh
Sum of electronic and thermal Energies -553.281085 Eh
Sum of electronic and thermal Enthalpies -553.280141 Eh
Sum of electronic and thermal Free Energies -553.330962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9105 -0.9603 1.7315 3.5201

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8213 -72.8055 -79.4486 2.5096 -2.7618 -0.3101

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