GENERAL INFO

Title: 000266165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16N2
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: -461.410644426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7291 1.1244 0.7558 3.0468

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5576 -67.0511 -69.3158 -6.9196 1.3673 -2.8669

JOB |

Energies

Energy Value Units
SCF Done: -461.410640826 Eh
Zero-point correction 0.235243 Eh
Thermal correction to Energy 0.247361 Eh
Thermal correction to Enthalpy 0.248305 Eh
Thermal correction to Gibbs Free Energy 0.196206 Eh
Sum of electronic and zero-point Energies -461.175398 Eh
Sum of electronic and thermal Energies -461.163280 Eh
Sum of electronic and thermal Enthalpies -461.162335 Eh
Sum of electronic and thermal Free Energies -461.214435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5402 -1.4728 0.8139 3.0470

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2648 -69.0746 -69.3312 -7.0359 -1.6134 2.8811

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