GENERAL INFO

Title: 000295976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16N2
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: -385.273157089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2484 -0.4837 0.1649 0.5682

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3699 -54.0406 -62.3413 -1.7040 -0.7827 -0.9632

JOB |

Energies

Energy Value Units
SCF Done: -385.273228038 Eh
Zero-point correction 0.226250 Eh
Thermal correction to Energy 0.235993 Eh
Thermal correction to Enthalpy 0.236938 Eh
Thermal correction to Gibbs Free Energy 0.190428 Eh
Sum of electronic and zero-point Energies -385.046978 Eh
Sum of electronic and thermal Energies -385.037235 Eh
Sum of electronic and thermal Enthalpies -385.036290 Eh
Sum of electronic and thermal Free Energies -385.082800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2411 -0.4585 0.2329 0.5680

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4770 -54.3005 -61.8980 -1.8711 -1.1456 -1.8051

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