GENERAL INFO

Title: /129 129_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476821
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C35H33BIN2
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: -1784.19475115 Eh

Spin

S^2

S**2 before annihilation = 0.7527

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2660 2.8913 3.9081 5.0235

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.4407 -244.7709 -242.8635 3.8354 -5.3868 -1.8083

JOB |

Energies

Energy Value Units
SCF Done: -1784.19475115 Eh
Zero-point correction 0.596208 Eh
Thermal correction to Energy 0.630184 Eh
Thermal correction to Enthalpy 0.631128 Eh
Thermal correction to Gibbs Free Energy 0.523916 Eh
Sum of electronic and zero-point Energies -1783.598543 Eh
Sum of electronic and thermal Energies -1783.564567 Eh
Sum of electronic and thermal Enthalpies -1783.563623 Eh
Sum of electronic and thermal Free Energies -1783.670835 Eh

Spin

S^2

S**2 before annihilation = 0.7527

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2660 2.8913 3.9081 5.0235

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.4408 -244.7710 -242.8636 3.8354 -5.3868 -1.8083

JOB |

Energies

Energy Value Units
SCF Done: -1785.76583274 Eh

Energy Value Units
HF -1785.7658327 Eh

Spin

S^2

S**2 before annihilation = 0.7531

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2993 2.9787 3.8907 5.0694

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.4483 -246.4447 -243.5440 3.5358 -5.6403 -1.8279

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