GENERAL INFO

Title: 000147659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -516.636802372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3434 -1.0306 -0.0749 1.6948

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2268 -68.8185 -73.8250 5.9455 2.1981 1.5084

JOB |

Energies

Energy Value Units
SCF Done: -516.636763594 Eh
Zero-point correction 0.250005 Eh
Thermal correction to Energy 0.263481 Eh
Thermal correction to Enthalpy 0.264426 Eh
Thermal correction to Gibbs Free Energy 0.211348 Eh
Sum of electronic and zero-point Energies -516.386758 Eh
Sum of electronic and thermal Energies -516.373282 Eh
Sum of electronic and thermal Enthalpies -516.372338 Eh
Sum of electronic and thermal Free Energies -516.425416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3546 -1.0184 0.0342 1.6950

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0296 -68.8858 -74.1118 6.0005 1.6534 1.0023

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