GENERAL INFO

Title: 000052677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 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: -1040.58330365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6089 0.1416 -0.5965 1.7217

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3507 -148.9085 -151.9414 0.4015 4.0245 -0.0685

JOB |

Energies

Energy Value Units
SCF Done: -1040.58329582 Eh
Zero-point correction 0.483722 Eh
Thermal correction to Energy 0.506473 Eh
Thermal correction to Enthalpy 0.507417 Eh
Thermal correction to Gibbs Free Energy 0.430024 Eh
Sum of electronic and zero-point Energies -1040.099574 Eh
Sum of electronic and thermal Energies -1040.076823 Eh
Sum of electronic and thermal Enthalpies -1040.075879 Eh
Sum of electronic and thermal Free Energies -1040.153272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6030 -0.2728 0.5685 1.7226

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1749 -148.8650 -151.8020 -0.3151 -4.1915 0.2928

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