GENERAL INFO

Title: /117 117_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476550
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C31H36BIP
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: -1865.62349523 Eh

Spin

S^2

S**2 before annihilation = 0.7616

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3758 -2.9659 4.9836 5.9603

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.8996 -221.2045 -229.4580 -2.0613 4.5110 -2.4846

JOB |

Energies

Energy Value Units
SCF Done: -1865.62349523 Eh
Zero-point correction 0.591021 Eh
Thermal correction to Energy 0.626281 Eh
Thermal correction to Enthalpy 0.627225 Eh
Thermal correction to Gibbs Free Energy 0.521999 Eh
Sum of electronic and zero-point Energies -1865.032475 Eh
Sum of electronic and thermal Energies -1864.997214 Eh
Sum of electronic and thermal Enthalpies -1864.996270 Eh
Sum of electronic and thermal Free Energies -1865.101496 Eh

Spin

S^2

S**2 before annihilation = 0.7616

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3758 -2.9659 4.9836 5.9603

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.8996 -221.2045 -229.4580 -2.0613 4.5110 -2.4846

JOB |

Energies

Energy Value Units
SCF Done: -1867.04057486 Eh

Energy Value Units
HF -1867.0405749 Eh

Spin

S^2

S**2 before annihilation = 0.7609

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2793 -2.9590 5.0126 5.9597

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.1995 -222.1833 -230.8703 -1.9824 4.8375 -2.4191

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