GENERAL INFO

Title: 000060364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -806.302958009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6880 -0.6395 0.4714 1.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5337 -112.6619 -124.1762 3.6885 1.5503 -3.0043

JOB |

Energies

Energy Value Units
SCF Done: -806.302948643 Eh
Zero-point correction 0.333547 Eh
Thermal correction to Energy 0.351732 Eh
Thermal correction to Enthalpy 0.352676 Eh
Thermal correction to Gibbs Free Energy 0.285712 Eh
Sum of electronic and zero-point Energies -805.969401 Eh
Sum of electronic and thermal Energies -805.951217 Eh
Sum of electronic and thermal Enthalpies -805.950273 Eh
Sum of electronic and thermal Free Energies -806.017236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6823 -0.6363 0.4840 1.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3025 -112.7666 -124.1321 3.8250 1.2936 -3.1368

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