GENERAL INFO

Title: 000019516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15476
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: -499.431058877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2005 -1.5495 0.1132 1.9635

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9034 -72.3762 -74.2130 6.1578 0.4729 -4.7228

JOB |

Energies

Energy Value Units
SCF Done: -499.431088321 Eh
Zero-point correction 0.241625 Eh
Thermal correction to Energy 0.254266 Eh
Thermal correction to Enthalpy 0.255210 Eh
Thermal correction to Gibbs Free Energy 0.202296 Eh
Sum of electronic and zero-point Energies -499.189463 Eh
Sum of electronic and thermal Energies -499.176823 Eh
Sum of electronic and thermal Enthalpies -499.175879 Eh
Sum of electronic and thermal Free Energies -499.228792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2760 -1.4903 -0.0811 1.9636

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8255 -72.8719 -74.2719 -5.4193 0.5467 4.5994

Report data Creative Commons License
This HTML file Creative Commons License