GENERAL INFO

Title: /132 132_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476872
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C21H22BIN2O2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1394.94752185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9020 -5.6076 0.3413 5.6900

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2268 -190.9987 -181.3388 -1.8285 -5.5078 -5.7893

JOB |

Energies

Energy Value Units
SCF Done: -1394.94752185 Eh
Zero-point correction 0.400548 Eh
Thermal correction to Energy 0.423653 Eh
Thermal correction to Enthalpy 0.424597 Eh
Thermal correction to Gibbs Free Energy 0.342566 Eh
Sum of electronic and zero-point Energies -1394.546974 Eh
Sum of electronic and thermal Energies -1394.523869 Eh
Sum of electronic and thermal Enthalpies -1394.522925 Eh
Sum of electronic and thermal Free Energies -1394.604956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9020 -5.6076 0.3413 5.6900

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2268 -190.9987 -181.3388 -1.8285 -5.5078 -5.7893

JOB |

Energies

Energy Value Units
SCF Done: -1396.13027569 Eh

Energy Value Units
HF -1396.1302757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8928 -5.6889 0.3796 5.7711

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6463 -190.8901 -181.8049 -1.9061 -5.1248 -5.1373

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