GENERAL INFO

Title: 000246343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151746
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: -499.391590120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0269 -3.0424 -1.9206 3.7415

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0960 -89.3478 -71.5614 -4.0677 -0.1561 -7.1409

JOB |

Energies

Energy Value Units
SCF Done: -499.391586232 Eh
Zero-point correction 0.236663 Eh
Thermal correction to Energy 0.251125 Eh
Thermal correction to Enthalpy 0.252069 Eh
Thermal correction to Gibbs Free Energy 0.194411 Eh
Sum of electronic and zero-point Energies -499.154923 Eh
Sum of electronic and thermal Energies -499.140462 Eh
Sum of electronic and thermal Enthalpies -499.139518 Eh
Sum of electronic and thermal Free Energies -499.197175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0184 -3.1360 -1.7689 3.7417

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9534 -90.7016 -70.8785 -4.0413 0.1856 -6.3505

Report data Creative Commons License
This HTML file Creative Commons License