GENERAL INFO

Title: int2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114333
Program: Gaussian 16 ES64L-G16RevA.03
Author: Li, Yingzi
Formula: C31H45NO3P2Pd
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: -2299.79757068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4327 1.7831 6.0515 11.3479

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.8946 -235.7530 -257.3029 10.4712 -15.7313 -5.2488

JOB |

Energies

Energy Value Units
SCF Done: -2299.79757068 Eh
Zero-point correction 0.707959 Eh
Thermal correction to Energy 0.749873 Eh
Thermal correction to Enthalpy 0.750817 Eh
Thermal correction to Gibbs Free Energy 0.635714 Eh
Sum of electronic and zero-point Energies -2299.089612 Eh
Sum of electronic and thermal Energies -2299.047698 Eh
Sum of electronic and thermal Enthalpies -2299.046753 Eh
Sum of electronic and thermal Free Energies -2299.161856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4327 1.7831 6.0515 11.3479

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.8947 -235.7530 -257.3028 10.4712 -15.7314 -5.2488

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