GENERAL INFO

Title: /110 110_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476394
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C32H30BIN3O
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: -1798.01571769 Eh

Spin

S^2

S**2 before annihilation = 0.7592

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2044 2.7175 -1.1108 3.6713

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.1173 -232.7554 -242.7908 -7.1820 5.1106 0.2880

JOB |

Energies

Energy Value Units
SCF Done: -1798.01571769 Eh
Zero-point correction 0.553904 Eh
Thermal correction to Energy 0.587634 Eh
Thermal correction to Enthalpy 0.588578 Eh
Thermal correction to Gibbs Free Energy 0.480286 Eh
Sum of electronic and zero-point Energies -1797.461814 Eh
Sum of electronic and thermal Energies -1797.428084 Eh
Sum of electronic and thermal Enthalpies -1797.427140 Eh
Sum of electronic and thermal Free Energies -1797.535432 Eh

Spin

S^2

S**2 before annihilation = 0.7592

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2044 2.7175 -1.1108 3.6713

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.1173 -232.7554 -242.7908 -7.1820 5.1107 0.2880

JOB |

Energies

Energy Value Units
SCF Done: -1799.61359263 Eh

Energy Value Units
HF -1799.6135926 Eh

Spin

S^2

S**2 before annihilation = 0.7597

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3151 2.6086 -1.2884 3.7181

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.8555 -233.6676 -243.6432 -7.2577 5.1475 0.5878

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