GENERAL INFO

Title: 000115858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93713
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: -884.779550529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1728 -0.2972 -0.0960 1.2136

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4451 -125.1335 -128.5185 -2.2194 6.6928 1.9929

JOB |

Energies

Energy Value Units
SCF Done: -884.779561907 Eh
Zero-point correction 0.389461 Eh
Thermal correction to Energy 0.410120 Eh
Thermal correction to Enthalpy 0.411064 Eh
Thermal correction to Gibbs Free Energy 0.338556 Eh
Sum of electronic and zero-point Energies -884.390101 Eh
Sum of electronic and thermal Energies -884.369442 Eh
Sum of electronic and thermal Enthalpies -884.368498 Eh
Sum of electronic and thermal Free Energies -884.441006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1333 0.3792 0.2124 1.2137

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2559 -125.5540 -127.7707 3.8266 -6.0864 2.1104

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