GENERAL INFO

Title: PPantSCOMefullSR_HF_6-31Gd_ener_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199226
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 Minimum
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: -4302.39791516 Eh
Zero-point correction 1.172992 Eh
Thermal correction to Energy 1.248690 Eh
Thermal correction to Enthalpy 1.249635 Eh
Thermal correction to Gibbs Free Energy 1.036315 Eh
Sum of electronic and zero-point Energies -4301.224923 Eh
Sum of electronic and thermal Energies -4301.149225 Eh
Sum of electronic and thermal Enthalpies -4301.148281 Eh
Sum of electronic and thermal Free Energies -4301.361601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-116.2744 33.9908 -171.3135 209.8176

Quadrupole moment

XX YY ZZ XY XZ YZ
-1898.8051 -683.6029 -3879.2648 297.7929 -1965.2101 715.5184

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