GENERAL INFO

Title: 000144003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77519
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: -806.279261754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0025 3.2162 -0.0014 3.2162

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0043 -110.9910 -116.0193 0.0050 4.7726 -0.0070

JOB |

Energies

Energy Value Units
SCF Done: -806.279263322 Eh
Zero-point correction 0.337553 Eh
Thermal correction to Energy 0.353485 Eh
Thermal correction to Enthalpy 0.354429 Eh
Thermal correction to Gibbs Free Energy 0.294242 Eh
Sum of electronic and zero-point Energies -805.941710 Eh
Sum of electronic and thermal Energies -805.925778 Eh
Sum of electronic and thermal Enthalpies -805.924834 Eh
Sum of electronic and thermal Free Energies -805.985022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 3.2162 -0.0002 3.2162

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9844 -111.5506 -116.0392 0.0017 4.7726 0.0002

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