GENERAL INFO

Title: 000238317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2
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: -537.508140538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8301 -1.0028 -0.8764 1.5694

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0247 -77.7952 -80.1048 -3.8607 -1.7970 -0.0313

JOB |

Energies

Energy Value Units
SCF Done: -537.508180786 Eh
Zero-point correction 0.250245 Eh
Thermal correction to Energy 0.262388 Eh
Thermal correction to Enthalpy 0.263332 Eh
Thermal correction to Gibbs Free Energy 0.209584 Eh
Sum of electronic and zero-point Energies -537.257936 Eh
Sum of electronic and thermal Energies -537.245793 Eh
Sum of electronic and thermal Enthalpies -537.244849 Eh
Sum of electronic and thermal Free Energies -537.298596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8967 -0.5491 -1.1649 1.5692

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4118 -78.1061 -80.1346 -3.0691 -2.5679 0.7094

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