GENERAL INFO

Title: 000264233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N2
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: -499.441058181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0449 -6.2908 -0.0542 6.2912

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7935 -82.5682 -77.1011 -0.1007 12.6034 0.0289

JOB |

Energies

Energy Value Units
SCF Done: -499.440976186 Eh
Zero-point correction 0.237020 Eh
Thermal correction to Energy 0.251806 Eh
Thermal correction to Enthalpy 0.252750 Eh
Thermal correction to Gibbs Free Energy 0.195492 Eh
Sum of electronic and zero-point Energies -499.203957 Eh
Sum of electronic and thermal Energies -499.189170 Eh
Sum of electronic and thermal Enthalpies -499.188226 Eh
Sum of electronic and thermal Free Energies -499.245484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -6.2914 -0.0011 6.2914

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8198 -84.3742 -78.0777 -0.0015 12.5934 -0.0006

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