GENERAL INFO

Title: int3c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60430
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: -7549.58494091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.0040 2.0813 1.3784 16.1976

Quadrupole moment

XX YY ZZ XY XZ YZ
-736.8187 -851.9657 -856.2743 -10.0643 -31.2956 20.1789

JOB |

Energies

Energy Value Units
SCF Done: -7549.58494091 Eh
Zero-point correction 1.807599 Eh
Thermal correction to Energy 1.929259 Eh
Thermal correction to Enthalpy 1.930203 Eh
Thermal correction to Gibbs Free Energy 1.643425 Eh
Sum of electronic and zero-point Energies -7547.777342 Eh
Sum of electronic and thermal Energies -7547.655682 Eh
Sum of electronic and thermal Enthalpies -7547.654738 Eh
Sum of electronic and thermal Free Energies -7547.941516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.0040 2.0813 1.3784 16.1976

Quadrupole moment

XX YY ZZ XY XZ YZ
-736.8182 -851.9650 -856.2744 -10.0638 -31.2963 20.1790

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