GENERAL INFO

Title: 000295969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H22N2
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: -464.974292408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0869 -0.8615 0.9251 1.2671

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8071 -72.5602 -71.5171 -1.9282 -1.0948 -1.4492

JOB |

Energies

Energy Value Units
SCF Done: -464.974290517 Eh
Zero-point correction 0.301666 Eh
Thermal correction to Energy 0.316852 Eh
Thermal correction to Enthalpy 0.317796 Eh
Thermal correction to Gibbs Free Energy 0.258120 Eh
Sum of electronic and zero-point Energies -464.672625 Eh
Sum of electronic and thermal Energies -464.657439 Eh
Sum of electronic and thermal Enthalpies -464.656494 Eh
Sum of electronic and thermal Free Energies -464.716170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1120 -0.9518 0.8286 1.2669

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8535 -72.2420 -71.9341 -1.8528 -1.2943 -1.4401

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