GENERAL INFO

Title: P0-7+_in_P-6_(Freq)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Serapian, Stefano
Formula: C 84 H 88 Ir 1 N 8 O 18
Calculation type: Single point Structure
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -5146.12337337 Eh
Zero-point correction 1.561753 Eh
Thermal correction to Energy 1.667934 Eh
Thermal correction to Enthalpy 1.668878 Eh
Thermal correction to Gibbs Free Energy 1.425093 Eh
Sum of electronic and zero-point Energies -5144.561621 Eh
Sum of electronic and thermal Energies -5144.455439 Eh
Sum of electronic and thermal Enthalpies -5144.454495 Eh
Sum of electronic and thermal Free Energies -5144.698280 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8536 11.1611 -7.7955 13.7395

Quadrupole moment

XX YY ZZ XY XZ YZ
-619.6824 -568.7064 -595.8985 -14.4213 4.6096 -43.2060

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