GENERAL INFO

Title: 000188100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 28 N 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1098.74390687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5770 -4.8889 1.9367 10.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1667 -116.6524 -160.4144 17.1675 3.1009 0.1863

JOB |

Energies

Energy Value Units
SCF Done: -1098.74398322 Eh
Zero-point correction 0.476570 Eh
Thermal correction to Energy 0.500279 Eh
Thermal correction to Enthalpy 0.501223 Eh
Thermal correction to Gibbs Free Energy 0.425256 Eh
Sum of electronic and zero-point Energies -1098.267414 Eh
Sum of electronic and thermal Energies -1098.243704 Eh
Sum of electronic and thermal Enthalpies -1098.242760 Eh
Sum of electronic and thermal Free Energies -1098.318727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4348 -3.2807 1.5035 9.1744

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4107 -122.2076 -160.1656 9.0855 4.1427 3.9677

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