GENERAL INFO

Title: IM2C3(S)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278944
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C27H24Cl2Cu2N2O6Ru
Calculation type: Geometry optimization Minimum
Method(s): UPBE1PBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Methanol
Eps= 32.613000
Eps(inf)= 1.765709

JOB |

Energies

Energy Value Units
SCF Done: -5896.38920353 Eh

Energy Value Units
HF -5896.4196862 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8621 7.9553 19.9392 21.5482

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.5974 -218.8311 -197.5402 -16.9151 -22.3317 64.6433

JOB |

Energies

Energy Value Units
SCF Done: -5896.41969521 Eh

Spin

S^2

S**2 before annihilation = 1.0551

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9641 7.9298 19.9406 21.5492

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.3926 -219.0385 -197.3372 -17.3222 -22.3014 64.6153

JOB |

Energies

Energy Value Units
SCF Done: -5896.41969521 Eh
Zero-point correction 0.469474 Eh
Thermal correction to Energy 0.509202 Eh
Thermal correction to Enthalpy 0.510146 Eh
Thermal correction to Gibbs Free Energy 0.394267 Eh
Sum of electronic and zero-point Energies -5895.950221 Eh
Sum of electronic and thermal Energies -5895.910494 Eh
Sum of electronic and thermal Enthalpies -5895.909549 Eh
Sum of electronic and thermal Free Energies -5896.025429 Eh

Spin

S^2

S**2 before annihilation = 1.0551

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9641 7.9298 19.9406 21.5492

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.3926 -219.0385 -197.3372 -17.3222 -22.3014 64.6153

Report data Creative Commons License
This HTML file Creative Commons License