GENERAL INFO

Title: /60 60_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475277
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C23H31BIN2
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: -1326.19122864 Eh

Spin

S^2

S**2 before annihilation = 0.7853

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8391 -4.9338 3.4790 8.3989

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1199 -172.8522 -175.0191 -11.0484 3.1903 7.3967

JOB |

Energies

Energy Value Units
SCF Done: -1326.19122864 Eh
Zero-point correction 0.495780 Eh
Thermal correction to Energy 0.524735 Eh
Thermal correction to Enthalpy 0.525679 Eh
Thermal correction to Gibbs Free Energy 0.429891 Eh
Sum of electronic and zero-point Energies -1325.695448 Eh
Sum of electronic and thermal Energies -1325.666494 Eh
Sum of electronic and thermal Enthalpies -1325.665550 Eh
Sum of electronic and thermal Free Energies -1325.761338 Eh

Spin

S^2

S**2 before annihilation = 0.7853

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8391 -4.9338 3.4790 8.3989

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1199 -172.8522 -175.0191 -11.0484 3.1903 7.3967

JOB |

Energies

Energy Value Units
SCF Done: -1327.28910748 Eh

Energy Value Units
HF -1327.2891075 Eh

Spin

S^2

S**2 before annihilation = 0.7859

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7643 -4.7734 3.3515 8.2003

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0564 -174.1036 -176.1242 -10.9133 3.0950 7.3933

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