GENERAL INFO

Title: cat1-p
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315395
Program: Gaussian 16 ES64L-G16RevA.03
Author: Kiriakidi, Sofia
Formula: C20H27AuP
Calculation type: Single point Structure
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies


Energy Value Units
HF -1255.4397957 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1255.43979573 Eh
Zero-point correction 0.418020 Eh
Thermal correction to Energy 0.442598 Eh
Thermal correction to Enthalpy 0.443542 Eh
Thermal correction to Gibbs Free Energy 0.363431 Eh
Sum of electronic and zero-point Energies -1255.021776 Eh
Sum of electronic and thermal Energies -1254.997198 Eh
Sum of electronic and thermal Enthalpies -1254.996254 Eh
Sum of electronic and thermal Free Energies -1255.076365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9190 -0.1890 0.0399 0.9390

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3228 -134.4175 -143.7479 -4.1765 0.7533 1.4182

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