GENERAL INFO

Title: /111 111_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476417
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C30H25BIN2
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: -1589.03169554 Eh

Spin

S^2

S**2 before annihilation = 0.7618

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5245 5.0804 -5.4472 7.8649

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.8663 -203.8670 -215.2658 -22.1656 13.9100 -6.8529

JOB |

Energies

Energy Value Units
SCF Done: -1589.03169554 Eh
Zero-point correction 0.474031 Eh
Thermal correction to Energy 0.502906 Eh
Thermal correction to Enthalpy 0.503850 Eh
Thermal correction to Gibbs Free Energy 0.408939 Eh
Sum of electronic and zero-point Energies -1588.557665 Eh
Sum of electronic and thermal Energies -1588.528790 Eh
Sum of electronic and thermal Enthalpies -1588.527846 Eh
Sum of electronic and thermal Free Energies -1588.622757 Eh

Spin

S^2

S**2 before annihilation = 0.7618

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5245 5.0804 -5.4472 7.8649

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.8664 -203.8671 -215.2658 -22.1656 13.9100 -6.8529

JOB |

Energies

Energy Value Units
SCF Done: -1590.39493489 Eh

Energy Value Units
HF -1590.3949349 Eh

Spin

S^2

S**2 before annihilation = 0.7611

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6268 5.0521 -5.2523 7.7467

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.4428 -205.2271 -216.1239 -22.3792 13.3000 -6.9572

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