GENERAL INFO

Title: /61 61_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475301
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C36H47BIN2
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: -1830.71740663 Eh

Spin

S^2

S**2 before annihilation = 0.7556

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3951 0.0094 -3.8552 3.8754

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.4993 -254.8001 -264.0342 -2.3990 2.9768 -0.0939

JOB |

Energies

Energy Value Units
SCF Done: -1830.71740663 Eh
Zero-point correction 0.754440 Eh
Thermal correction to Energy 0.796336 Eh
Thermal correction to Enthalpy 0.797280 Eh
Thermal correction to Gibbs Free Energy 0.677246 Eh
Sum of electronic and zero-point Energies -1829.962966 Eh
Sum of electronic and thermal Energies -1829.921071 Eh
Sum of electronic and thermal Enthalpies -1829.920127 Eh
Sum of electronic and thermal Free Energies -1830.040161 Eh

Spin

S^2

S**2 before annihilation = 0.7556

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3951 0.0094 -3.8553 3.8755

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.4993 -254.8001 -264.0342 -2.3990 2.9768 -0.0939

JOB |

Energies

Energy Value Units
SCF Done: -1832.34393722 Eh

Energy Value Units
HF -1832.3439372 Eh

Spin

S^2

S**2 before annihilation = 0.7561

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3689 -0.0002 -3.8268 3.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.5539 -256.0746 -266.1776 -2.6132 3.4273 0.1480

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