GENERAL INFO

Title: PPantSCOMefullSS_HF_6-31Gd_ener_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199224
Program: Gaussian 09 ES64L-G09RevD.01
Author: Van der Kamp, Marc
Formula: C 43 H 63 N 6 O 21 P 1 S 1
Calculation type: Single point Structure
Method(s): RHF
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -2 1

JOB |

Energies

Energy Value Units
SCF Done: -4302.41092922 Eh
Zero-point correction 1.173471 Eh
Thermal correction to Energy 1.248514 Eh
Thermal correction to Enthalpy 1.249458 Eh
Thermal correction to Gibbs Free Energy 1.041274 Eh
Sum of electronic and zero-point Energies -4301.237458 Eh
Sum of electronic and thermal Energies -4301.162415 Eh
Sum of electronic and thermal Enthalpies -4301.161471 Eh
Sum of electronic and thermal Free Energies -4301.369655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-130.4109 34.5898 -169.7734 216.8559

Quadrupole moment

XX YY ZZ XY XZ YZ
-2501.4609 -661.6954 -3716.6572 389.9141 -2153.8501 694.7075

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