GENERAL INFO

Title: /48 48_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474969
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C23H30BIN2
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: -1325.66800848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2187 4.4994 6.3782 7.8086

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6119 -164.7090 -182.8516 3.2427 -3.3161 14.3183

JOB |

Energies

Energy Value Units
SCF Done: -1325.66800848 Eh
Zero-point correction 0.488896 Eh
Thermal correction to Energy 0.516783 Eh
Thermal correction to Enthalpy 0.517728 Eh
Thermal correction to Gibbs Free Energy 0.431258 Eh
Sum of electronic and zero-point Energies -1325.179112 Eh
Sum of electronic and thermal Energies -1325.151225 Eh
Sum of electronic and thermal Enthalpies -1325.150281 Eh
Sum of electronic and thermal Free Energies -1325.236751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2187 4.4994 6.3782 7.8086

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6118 -164.7090 -182.8516 3.2427 -3.3161 14.3183

JOB |

Energies

Energy Value Units
SCF Done: -1326.75920824 Eh

Energy Value Units
HF -1326.7592082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1674 4.2504 6.3711 7.6605

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9337 -166.2552 -184.6781 3.1326 -3.1503 14.3589

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