GENERAL INFO

Title: 000022530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19089
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: -844.367340368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7385 -2.1022 1.1077 2.4883

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2055 -119.9809 -120.6164 0.3283 4.2999 -3.8584

JOB |

Energies

Energy Value Units
SCF Done: -844.367305273 Eh
Zero-point correction 0.341517 Eh
Thermal correction to Energy 0.359248 Eh
Thermal correction to Enthalpy 0.360192 Eh
Thermal correction to Gibbs Free Energy 0.293923 Eh
Sum of electronic and zero-point Energies -844.025789 Eh
Sum of electronic and thermal Energies -844.008057 Eh
Sum of electronic and thermal Enthalpies -844.007113 Eh
Sum of electronic and thermal Free Energies -844.073383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1689 -1.7804 -1.2868 2.4884

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9907 -120.7271 -120.3875 -1.9759 4.4315 2.9300

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