GENERAL INFO

Title: 000144542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 2
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: -499.402427774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8199 0.0000 0.0000 0.8199

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3880 -66.9297 -76.8139 0.0000 0.0002 0.2187

JOB |

Energies

Energy Value Units
SCF Done: -499.402439647 Eh
Zero-point correction 0.245748 Eh
Thermal correction to Energy 0.255474 Eh
Thermal correction to Enthalpy 0.256418 Eh
Thermal correction to Gibbs Free Energy 0.211545 Eh
Sum of electronic and zero-point Energies -499.156692 Eh
Sum of electronic and thermal Energies -499.146965 Eh
Sum of electronic and thermal Enthalpies -499.146021 Eh
Sum of electronic and thermal Free Energies -499.190895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8201 0.0000 0.0000 0.8201

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4752 -66.9592 -76.7850 0.0000 0.0000 -0.5839

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