GENERAL INFO

Title: /55 55_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475157
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C27H35BIN2
Calculation type: Geometry optimization TS
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: -1480.89342746 Eh

Spin

S^2

S**2 before annihilation = 0.7843

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9504 1.3309 -5.3819 7.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2784 -199.8829 -205.5807 12.3831 5.2040 -4.1383

JOB |

Energies

Energy Value Units
SCF Done: -1480.89342746 Eh
Zero-point correction 0.574032 Eh
Thermal correction to Energy 0.602812 Eh
Thermal correction to Enthalpy 0.603756 Eh
Thermal correction to Gibbs Free Energy 0.508148 Eh
Sum of electronic and zero-point Energies -1480.319396 Eh
Sum of electronic and thermal Energies -1480.290615 Eh
Sum of electronic and thermal Enthalpies -1480.289671 Eh
Sum of electronic and thermal Free Energies -1480.385279 Eh

Spin

S^2

S**2 before annihilation = 0.7843

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9504 1.3309 -5.3819 7.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2784 -199.8830 -205.5807 12.3831 5.2040 -4.1383

JOB |

Energies

Energy Value Units
SCF Done: -1482.14781485 Eh

Energy Value Units
HF -1482.1478149 Eh

Spin

S^2

S**2 before annihilation = 0.7849

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8989 1.3640 -5.2485 7.3080

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7835 -200.3388 -206.3874 12.5730 5.0049 -4.3243

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