Title: /UCl UCl-geopt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494655
Program: AMS 2024.105
Author: O'Leary, Cara: Vlaisavljevich, Bess
Formula: C42H94ClN12P3U
Calculation type: Geometry optimization Frequencies (Phase gas)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: 0
Multiplicity: 3
Spin polarization: 2

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -615.641644 eV
Kinetic Energy 809.013419 eV
Coulomb (Steric+OrbInt) Energy -258.936412 eV
XC Energy -788.127946 eV
Dispersion Energy -4.861983 eV
Total Bonding Energy -858.554565 eV