GENERAL INFO

Title: 000228870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19N3
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: -555.933269420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 4.3452 0.0002 4.3452

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9136 -78.0203 -79.7217 0.0004 1.1704 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -555.933266256 Eh
Zero-point correction 0.279622 Eh
Thermal correction to Energy 0.295600 Eh
Thermal correction to Enthalpy 0.296544 Eh
Thermal correction to Gibbs Free Energy 0.235736 Eh
Sum of electronic and zero-point Energies -555.653645 Eh
Sum of electronic and thermal Energies -555.637667 Eh
Sum of electronic and thermal Enthalpies -555.636722 Eh
Sum of electronic and thermal Free Energies -555.697530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 4.3451 0.0000 4.3451

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0274 -76.2510 -79.6093 0.0001 1.0543 0.0000

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