GENERAL INFO

Title: /37 38_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474714
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H16BIN3
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1181.46916297 Eh

Spin

S^2

S**2 before annihilation = 0.7622

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8209 1.6338 2.8613 3.7645

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1308 -146.8191 -159.2470 5.4966 -7.1520 5.3327

JOB |

Energies

Energy Value Units
SCF Done: -1181.46916297 Eh
Zero-point correction 0.303940 Eh
Thermal correction to Energy 0.323708 Eh
Thermal correction to Enthalpy 0.324652 Eh
Thermal correction to Gibbs Free Energy 0.251034 Eh
Sum of electronic and zero-point Energies -1181.165223 Eh
Sum of electronic and thermal Energies -1181.145455 Eh
Sum of electronic and thermal Enthalpies -1181.144511 Eh
Sum of electronic and thermal Free Energies -1181.218129 Eh

Spin

S^2

S**2 before annihilation = 0.7622

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8209 1.6338 2.8613 3.7645

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1308 -146.8191 -159.2470 5.4967 -7.1520 5.3327

JOB |

Energies

Energy Value Units
SCF Done: -1182.41622086 Eh

Energy Value Units
HF -1182.4162209 Eh

Spin

S^2

S**2 before annihilation = 0.7629

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9535 1.6097 2.7998 3.7744

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2871 -147.3857 -159.5872 5.6487 -7.0709 5.5181

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