GENERAL INFO

Title: /133 133_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476900
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C33H31BIN2
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: -1706.86696605 Eh

Spin

S^2

S**2 before annihilation = 0.7619

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1905 7.3281 1.7334 7.8424

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.3154 -244.2126 -222.2777 4.8311 0.1692 -7.4773

JOB |

Energies

Energy Value Units
SCF Done: -1706.86696605 Eh
Zero-point correction 0.561279 Eh
Thermal correction to Energy 0.593471 Eh
Thermal correction to Enthalpy 0.594415 Eh
Thermal correction to Gibbs Free Energy 0.491979 Eh
Sum of electronic and zero-point Energies -1706.305687 Eh
Sum of electronic and thermal Energies -1706.273495 Eh
Sum of electronic and thermal Enthalpies -1706.272551 Eh
Sum of electronic and thermal Free Energies -1706.374987 Eh

Spin

S^2

S**2 before annihilation = 0.7619

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1905 7.3281 1.7335 7.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.3153 -244.2126 -222.2777 4.8311 0.1692 -7.4772

JOB |

Energies

Energy Value Units
SCF Done: -1708.35380032 Eh

Energy Value Units
HF -1708.3538003 Eh

Spin

S^2

S**2 before annihilation = 0.7612

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2227 7.2599 1.6084 7.7610

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.0349 -245.6260 -223.0188 5.2740 0.4611 -7.3163

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