GENERAL INFO

Title: int3d
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Martí Zaragoza, Àlex
Formula: C127H85F3AuN3O13P2S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -7549.58589840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2870 -0.0751 4.5876 10.3585

Quadrupole moment

XX YY ZZ XY XZ YZ
-744.5759 -848.6220 -838.6575 -4.1305 -20.3016 -4.2740

JOB |

Energies

Energy Value Units
SCF Done: -7549.58589841 Eh
Zero-point correction 1.806901 Eh
Thermal correction to Energy 1.928778 Eh
Thermal correction to Enthalpy 1.929722 Eh
Thermal correction to Gibbs Free Energy 1.643727 Eh
Sum of electronic and zero-point Energies -7547.778998 Eh
Sum of electronic and thermal Energies -7547.657120 Eh
Sum of electronic and thermal Enthalpies -7547.656176 Eh
Sum of electronic and thermal Free Energies -7547.942172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2869 -0.0751 4.5875 10.3585

Quadrupole moment

XX YY ZZ XY XZ YZ
-744.5759 -848.6221 -838.6578 -4.1305 -20.3015 -4.2740

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