GENERAL INFO

Title: 000142942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 18 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: -386.446152735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9950 -0.3785 -0.9568 1.4313

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8514 -57.3344 -58.9480 -1.0562 0.6805 0.0966

JOB |

Energies

Energy Value Units
SCF Done: -386.446186023 Eh
Zero-point correction 0.244257 Eh
Thermal correction to Energy 0.256669 Eh
Thermal correction to Enthalpy 0.257613 Eh
Thermal correction to Gibbs Free Energy 0.206178 Eh
Sum of electronic and zero-point Energies -386.201929 Eh
Sum of electronic and thermal Energies -386.189517 Eh
Sum of electronic and thermal Enthalpies -386.188573 Eh
Sum of electronic and thermal Free Energies -386.240008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0748 0.5460 0.7712 1.4311

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8071 -57.3260 -59.1383 0.9349 -0.6258 -0.2267

Report data Creative Commons License
This HTML file Creative Commons License