GENERAL INFO

Title: cat_subst_1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Martí Zaragoza, Àlex
Formula: C41H30ClF6AuN3O3P
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: -3506.94051666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.3210 11.6641 2.5445 22.7118

Quadrupole moment

XX YY ZZ XY XZ YZ
-315.4309 -346.1720 -331.9266 13.5568 2.2482 20.6622

JOB |

Energies

Energy Value Units
SCF Done: -3506.94051666 Eh
Zero-point correction 0.629752 Eh
Thermal correction to Energy 0.682013 Eh
Thermal correction to Enthalpy 0.682958 Eh
Thermal correction to Gibbs Free Energy 0.536173 Eh
Sum of electronic and zero-point Energies -3506.310765 Eh
Sum of electronic and thermal Energies -3506.258503 Eh
Sum of electronic and thermal Enthalpies -3506.257559 Eh
Sum of electronic and thermal Free Energies -3506.404344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.3210 11.6641 2.5445 22.7118

Quadrupole moment

XX YY ZZ XY XZ YZ
-315.4309 -346.1721 -331.9267 13.5568 2.2484 20.6621

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