GENERAL INFO

Title: TS1C4(T)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278928
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C26H27ClN2O3Ru
Calculation type: Geometry optimization Minimum
Method(s): UPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

JOB |

Energies

Energy Value Units
SCF Done: -1894.61245360 Eh

Spin

S^2

S**2 before annihilation = 2.0190

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9337 -2.9342 -9.3068 9.8029

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5317 -202.0727 -223.1064 -20.2459 15.8577 11.7389

JOB |

Energies

Energy Value Units
SCF Done: -1894.61172746 Eh

Spin

S^2

S**2 before annihilation = 2.0196

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6166 -2.2078 -10.0588 10.4244

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.1386 -201.6171 -226.0356 -19.2007 14.4760 13.7676

JOB |

Energies

Energy Value Units
SCF Done: -1894.61172746 Eh
Zero-point correction 0.474385 Eh
Thermal correction to Energy 0.506905 Eh
Thermal correction to Enthalpy 0.507849 Eh
Thermal correction to Gibbs Free Energy 0.408123 Eh
Sum of electronic and zero-point Energies -1894.137342 Eh
Sum of electronic and thermal Energies -1894.104822 Eh
Sum of electronic and thermal Enthalpies -1894.103878 Eh
Sum of electronic and thermal Free Energies -1894.203604 Eh

Spin

S^2

S**2 before annihilation = 2.0196

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6166 -2.2078 -10.0588 10.4244

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.1386 -201.6171 -226.0356 -19.2007 14.4759 13.7676

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