GENERAL INFO

Title: 000124249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90926
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: -806.293690614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9283 1.3693 -0.6321 2.4480

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0187 -107.7917 -118.4186 7.1339 -0.0955 2.3188

JOB |

Energies

Energy Value Units
SCF Done: -806.293561575 Eh
Zero-point correction 0.335884 Eh
Thermal correction to Energy 0.352646 Eh
Thermal correction to Enthalpy 0.353590 Eh
Thermal correction to Gibbs Free Energy 0.292565 Eh
Sum of electronic and zero-point Energies -805.957677 Eh
Sum of electronic and thermal Energies -805.940916 Eh
Sum of electronic and thermal Enthalpies -805.939972 Eh
Sum of electronic and thermal Free Energies -806.000997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1465 -1.0021 0.6199 2.4486

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7810 -110.5914 -118.4904 -7.6469 -0.4055 2.3689

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