GENERAL INFO

Title: 000182786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 28 N 4
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: -1186.85867791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4109 4.8154 0.1244 8.0190

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8818 -169.6038 -176.8240 6.9443 4.8712 -3.6685

JOB |

Energies

Energy Value Units
SCF Done: -1186.85871627 Eh
Zero-point correction 0.473685 Eh
Thermal correction to Energy 0.500734 Eh
Thermal correction to Enthalpy 0.501678 Eh
Thermal correction to Gibbs Free Energy 0.413326 Eh
Sum of electronic and zero-point Energies -1186.385031 Eh
Sum of electronic and thermal Energies -1186.357982 Eh
Sum of electronic and thermal Enthalpies -1186.357038 Eh
Sum of electronic and thermal Free Energies -1186.445391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4589 -4.6079 -1.1671 8.0195

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2035 -171.8442 -174.5100 10.5587 -3.6413 4.7520

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