GENERAL INFO

Title: /67 67_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475434
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C37H51BIN2
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: -1871.21226776 Eh

Spin

S^2

S**2 before annihilation = 0.7801

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1386 -0.7046 -5.5182 6.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.3640 -255.2791 -272.3505 2.9698 0.5202 -1.5708

JOB |

Energies

Energy Value Units
SCF Done: -1871.21226776 Eh
Zero-point correction 0.803691 Eh
Thermal correction to Energy 0.847612 Eh
Thermal correction to Enthalpy 0.848556 Eh
Thermal correction to Gibbs Free Energy 0.723955 Eh
Sum of electronic and zero-point Energies -1870.408576 Eh
Sum of electronic and thermal Energies -1870.364656 Eh
Sum of electronic and thermal Enthalpies -1870.363712 Eh
Sum of electronic and thermal Free Energies -1870.488312 Eh

Spin

S^2

S**2 before annihilation = 0.7801

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1386 -0.7046 -5.5182 6.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.3640 -255.2790 -272.3505 2.9698 0.5202 -1.5708

JOB |

Energies

Energy Value Units
SCF Done: -1872.88212029 Eh

Energy Value Units
HF -1872.8821203 Eh

Spin

S^2

S**2 before annihilation = 0.7808

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0263 -0.7271 -5.3524 6.7371

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.4152 -256.8512 -273.9619 2.9174 0.6621 -1.8276

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