GENERAL INFO

Title: 000154412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97710
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: -806.297471263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4049 0.1273 0.5170 1.5024

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1276 -110.3957 -117.9179 3.4322 -1.4813 -2.0213

JOB |

Energies

Energy Value Units
SCF Done: -806.297549639 Eh
Zero-point correction 0.336906 Eh
Thermal correction to Energy 0.353084 Eh
Thermal correction to Enthalpy 0.354028 Eh
Thermal correction to Gibbs Free Energy 0.293972 Eh
Sum of electronic and zero-point Energies -805.960644 Eh
Sum of electronic and thermal Energies -805.944466 Eh
Sum of electronic and thermal Enthalpies -805.943522 Eh
Sum of electronic and thermal Free Energies -806.003577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4129 0.0378 0.5084 1.5021

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6805 -111.1848 -117.9390 3.4956 1.8256 1.8463

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