GENERAL INFO

Title: /DDQ IM0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228285
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C18H22BO2S
Calculation type: Geometry optimization Minimum
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1271.70966068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6519 -1.8273 0.2166 3.2277

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8082 -146.5241 -147.7739 3.9907 -0.2851 -3.3104

JOB |

Energies

Energy Value Units
SCF Done: -1271.70966068 Eh
Zero-point correction 0.362210 Eh
Thermal correction to Energy 0.383520 Eh
Thermal correction to Enthalpy 0.384464 Eh
Thermal correction to Gibbs Free Energy 0.310916 Eh
Sum of electronic and zero-point Energies -1271.347451 Eh
Sum of electronic and thermal Energies -1271.326141 Eh
Sum of electronic and thermal Enthalpies -1271.325197 Eh
Sum of electronic and thermal Free Energies -1271.398745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6519 -1.8273 0.2166 3.2278

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8082 -146.5241 -147.7739 3.9907 -0.2851 -3.3104

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