GENERAL INFO

Title: 000023771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -844.373598899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6994 2.5186 -1.0840 2.8298

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5703 -117.8401 -121.7766 -1.7867 -2.8261 -4.6664

JOB |

Energies

Energy Value Units
SCF Done: -844.373575586 Eh
Zero-point correction 0.343191 Eh
Thermal correction to Energy 0.360536 Eh
Thermal correction to Enthalpy 0.361480 Eh
Thermal correction to Gibbs Free Energy 0.296548 Eh
Sum of electronic and zero-point Energies -844.030384 Eh
Sum of electronic and thermal Energies -844.013040 Eh
Sum of electronic and thermal Enthalpies -844.012096 Eh
Sum of electronic and thermal Free Energies -844.077028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3148 -2.1392 -1.3044 2.8295

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3845 -118.0145 -121.1422 -3.1172 3.3110 4.2027

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