GENERAL INFO

Title: 000247270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151064
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: -806.278030288 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
-99.7331 -110.7441 -120.7944 -0.8378 -11.3942 -6.6077

JOB |

Energies

Energy Value Units
SCF Done: -806.278003777 Eh
Zero-point correction 0.332111 Eh
Thermal correction to Energy 0.350693 Eh
Thermal correction to Enthalpy 0.351637 Eh
Thermal correction to Gibbs Free Energy 0.280947 Eh
Sum of electronic and zero-point Energies -805.945892 Eh
Sum of electronic and thermal Energies -805.927311 Eh
Sum of electronic and thermal Enthalpies -805.926366 Eh
Sum of electronic and thermal Free Energies -805.997056 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
-99.9976 -107.5379 -123.7403 -3.2558 11.0877 -2.1078

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