GENERAL INFO

Title: 000074980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -538.755485080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3087 1.1389 0.0803 1.7367

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2663 -69.6628 -85.7551 -3.3119 3.4448 0.0077

JOB |

Energies

Energy Value Units
SCF Done: -538.755425260 Eh
Zero-point correction 0.269034 Eh
Thermal correction to Energy 0.284448 Eh
Thermal correction to Enthalpy 0.285392 Eh
Thermal correction to Gibbs Free Energy 0.228090 Eh
Sum of electronic and zero-point Energies -538.486392 Eh
Sum of electronic and thermal Energies -538.470977 Eh
Sum of electronic and thermal Enthalpies -538.470033 Eh
Sum of electronic and thermal Free Energies -538.527335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2188 -1.2360 0.0713 1.7373

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8672 -70.2248 -85.6794 -3.2240 -3.6815 0.0541

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