GENERAL INFO

Title: 000208922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -884.770379454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0087 -2.4249 0.1697 3.1534

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1375 -125.0092 -132.3693 2.5309 1.9518 3.7849

JOB |

Energies

Energy Value Units
SCF Done: -884.770359100 Eh
Zero-point correction 0.390127 Eh
Thermal correction to Energy 0.410438 Eh
Thermal correction to Enthalpy 0.411383 Eh
Thermal correction to Gibbs Free Energy 0.339967 Eh
Sum of electronic and zero-point Energies -884.380232 Eh
Sum of electronic and thermal Energies -884.359921 Eh
Sum of electronic and thermal Enthalpies -884.358977 Eh
Sum of electronic and thermal Free Energies -884.430392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9418 -2.4798 -0.1583 3.1535

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1128 -125.1025 -132.3815 -2.0320 2.1408 -3.8018

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