GENERAL INFO

Title: 000143090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -463.754652574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8841 -0.0877 0.0467 0.8896

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5437 -67.9656 -72.9177 0.4439 1.4924 -1.2792

JOB |

Energies

Energy Value Units
SCF Done: -463.754729437 Eh
Zero-point correction 0.280097 Eh
Thermal correction to Energy 0.293332 Eh
Thermal correction to Enthalpy 0.294276 Eh
Thermal correction to Gibbs Free Energy 0.241498 Eh
Sum of electronic and zero-point Energies -463.474633 Eh
Sum of electronic and thermal Energies -463.461397 Eh
Sum of electronic and thermal Enthalpies -463.460453 Eh
Sum of electronic and thermal Free Energies -463.513231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8859 -0.0632 -0.0521 0.8897

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5503 -68.0508 -72.8701 -0.5440 1.4464 1.4290

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