GENERAL INFO

Title: /61 61_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475303
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C36H47BIN2
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: -1830.69727121 Eh

Spin

S^2

S**2 before annihilation = 0.7815

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6731 1.1830 -5.1607 7.0619

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.5762 -247.6349 -264.4092 -6.4707 1.3118 2.6517

JOB |

Energies

Energy Value Units
SCF Done: -1830.69727121 Eh
Zero-point correction 0.752954 Eh
Thermal correction to Energy 0.794781 Eh
Thermal correction to Enthalpy 0.795725 Eh
Thermal correction to Gibbs Free Energy 0.674489 Eh
Sum of electronic and zero-point Energies -1829.944317 Eh
Sum of electronic and thermal Energies -1829.902490 Eh
Sum of electronic and thermal Enthalpies -1829.901546 Eh
Sum of electronic and thermal Free Energies -1830.022782 Eh

Spin

S^2

S**2 before annihilation = 0.7815

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6731 1.1830 -5.1607 7.0619

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.5762 -247.6349 -264.4092 -6.4707 1.3118 2.6517

JOB |

Energies

Energy Value Units
SCF Done: -1832.32274364 Eh

Energy Value Units
HF -1832.3227436 Eh

Spin

S^2

S**2 before annihilation = 0.7821

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5495 1.1039 -5.0363 6.8761

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.3635 -249.1662 -266.1085 -6.6507 1.1911 2.8376

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