GENERAL INFO

Title: 000051985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -462.574905950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9075 -3.5314 -0.8837 4.6589

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2242 -73.0012 -68.7098 -9.9850 -1.4591 -2.4440

JOB |

Energies

Energy Value Units
SCF Done: -462.574923495 Eh
Zero-point correction 0.255522 Eh
Thermal correction to Energy 0.269431 Eh
Thermal correction to Enthalpy 0.270375 Eh
Thermal correction to Gibbs Free Energy 0.215294 Eh
Sum of electronic and zero-point Energies -462.319401 Eh
Sum of electronic and thermal Energies -462.305493 Eh
Sum of electronic and thermal Enthalpies -462.304548 Eh
Sum of electronic and thermal Free Energies -462.359630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7480 3.7100 -0.6267 4.6592

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8038 -74.5353 -68.4367 -11.2485 -0.0287 1.2237

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