GENERAL INFO

Title: TS-3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315515
Program: Gaussian 16 ES64L-G16RevC.01
Author: Laconsay, Croix
Formula: C71H64N4O3P2PdS
Calculation type: Geometry optimization TS
Method(s): UPBE1PBE
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: -4391.05714212 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8286 2.0699 -1.4739 10.1517

Quadrupole moment

XX YY ZZ XY XZ YZ
-465.1042 -456.0652 -476.0256 0.6685 17.9086 14.9754

JOB |

Energies

Energy Value Units
SCF Done: -4391.05714213 Eh
Zero-point correction 1.187377 Eh
Thermal correction to Energy 1.258634 Eh
Thermal correction to Enthalpy 1.259578 Eh
Thermal correction to Gibbs Free Energy 1.077023 Eh
Sum of electronic and zero-point Energies -4389.869765 Eh
Sum of electronic and thermal Energies -4389.798509 Eh
Sum of electronic and thermal Enthalpies -4389.797564 Eh
Sum of electronic and thermal Free Energies -4389.980119 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8286 2.0699 -1.4739 10.1517

Quadrupole moment

XX YY ZZ XY XZ YZ
-465.1042 -456.0651 -476.0256 0.6685 17.9086 14.9753

Report data Creative Commons License
This HTML file Creative Commons License