GENERAL INFO

Title: 000193194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -652.378858794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1484 0.0001 0.1484

Quadrupole moment

XX YY ZZ XY XZ YZ
54.9487 -59.4484 -89.5789 -0.0005 -1.9682 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -652.378858852 Eh
Zero-point correction 0.290147 Eh
Thermal correction to Energy 0.304324 Eh
Thermal correction to Enthalpy 0.305269 Eh
Thermal correction to Gibbs Free Energy 0.249110 Eh
Sum of electronic and zero-point Energies -652.088711 Eh
Sum of electronic and thermal Energies -652.074534 Eh
Sum of electronic and thermal Enthalpies -652.073590 Eh
Sum of electronic and thermal Free Energies -652.129748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.6469 0.0000 0.6469

Quadrupole moment

XX YY ZZ XY XZ YZ
54.9412 -59.4071 -89.5714 0.0000 2.2280 0.0000

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