GENERAL INFO

Title: TS1C4(S)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278929
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C26H27ClN2O3Ru
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
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: -1894.65316823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6393 -6.4032 -6.0010 9.1640

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.4055 -195.8637 -217.7168 -21.0174 16.4490 3.9255

JOB |

Energies

Energy Value Units
SCF Done: -1894.65331028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7704 -6.7182 -5.8947 9.3572

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5365 -194.8449 -216.6059 -20.4153 16.0358 3.8307

JOB |

Energies

Energy Value Units
SCF Done: -1894.65331028 Eh
Zero-point correction 0.476680 Eh
Thermal correction to Energy 0.508068 Eh
Thermal correction to Enthalpy 0.509012 Eh
Thermal correction to Gibbs Free Energy 0.413667 Eh
Sum of electronic and zero-point Energies -1894.176630 Eh
Sum of electronic and thermal Energies -1894.145242 Eh
Sum of electronic and thermal Enthalpies -1894.144298 Eh
Sum of electronic and thermal Free Energies -1894.239644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7704 -6.7182 -5.8947 9.3572

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5364 -194.8449 -216.6059 -20.4153 16.0358 3.8307

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