GENERAL INFO

Title: 000277490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N2
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: -806.290386856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8753 -103.1434 -125.1728 -1.7577 -0.0045 -0.0251

JOB |

Energies

Energy Value Units
SCF Done: -806.290385510 Eh
Zero-point correction 0.328379 Eh
Thermal correction to Energy 0.347121 Eh
Thermal correction to Enthalpy 0.348065 Eh
Thermal correction to Gibbs Free Energy 0.280148 Eh
Sum of electronic and zero-point Energies -805.962006 Eh
Sum of electronic and thermal Energies -805.943265 Eh
Sum of electronic and thermal Enthalpies -805.942321 Eh
Sum of electronic and thermal Free Energies -806.010237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8884 -103.1305 -125.1728 -1.7881 -0.0158 -0.0064

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