GENERAL INFO

Title: /93 93_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476029
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H17BIP
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: -1359.32592036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1762 0.4857 4.0172 7.3837

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7022 -138.5363 -145.8826 -2.6794 -11.1855 -0.3073

JOB |

Energies

Energy Value Units
SCF Done: -1359.32592036 Eh
Zero-point correction 0.301335 Eh
Thermal correction to Energy 0.320452 Eh
Thermal correction to Enthalpy 0.321396 Eh
Thermal correction to Gibbs Free Energy 0.249610 Eh
Sum of electronic and zero-point Energies -1359.024585 Eh
Sum of electronic and thermal Energies -1359.005469 Eh
Sum of electronic and thermal Enthalpies -1359.004524 Eh
Sum of electronic and thermal Free Energies -1359.076310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1762 0.4857 4.0172 7.3837

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7021 -138.5363 -145.8826 -2.6794 -11.1855 -0.3073

JOB |

Energies

Energy Value Units
SCF Done: -1360.21416875 Eh

Energy Value Units
HF -1360.2141688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1150 0.4599 3.9096 7.2726

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5682 -138.8583 -145.9750 -2.6577 -11.1410 -0.3129

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