GENERAL INFO

Title: 000286090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H30NP
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: -1403.13676207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6969 -0.2657 2.1953 3.4876

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8005 -163.7401 -161.8495 -3.7499 -0.4178 1.3684

JOB |

Energies

Energy Value Units
SCF Done: -1403.13652163 Eh
Zero-point correction 0.487230 Eh
Thermal correction to Energy 0.512575 Eh
Thermal correction to Enthalpy 0.513519 Eh
Thermal correction to Gibbs Free Energy 0.429989 Eh
Sum of electronic and zero-point Energies -1402.649291 Eh
Sum of electronic and thermal Energies -1402.623947 Eh
Sum of electronic and thermal Enthalpies -1402.623003 Eh
Sum of electronic and thermal Free Energies -1402.706532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0602 -0.1817 -1.6651 3.4886

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6383 -161.9188 -163.2106 2.2581 2.3286 -1.8688

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