GENERAL INFO

Title: int3b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60427
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: -7549.57966541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.4143 -2.2661 3.8082 16.0387

Quadrupole moment

XX YY ZZ XY XZ YZ
-746.0666 -842.1394 -848.1550 13.3081 5.5394 7.7970

JOB |

Energies

Energy Value Units
SCF Done: -7549.57966540 Eh
Zero-point correction 1.807090 Eh
Thermal correction to Energy 1.928846 Eh
Thermal correction to Enthalpy 1.929790 Eh
Thermal correction to Gibbs Free Energy 1.642438 Eh
Sum of electronic and zero-point Energies -7547.772575 Eh
Sum of electronic and thermal Energies -7547.650819 Eh
Sum of electronic and thermal Enthalpies -7547.649875 Eh
Sum of electronic and thermal Free Energies -7547.937228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.4144 -2.2661 3.8083 16.0388

Quadrupole moment

XX YY ZZ XY XZ YZ
-746.0661 -842.1393 -848.1548 13.3083 5.5398 7.7969

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