GENERAL INFO

Title: /2 2_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474334
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H10BIN5
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: -1172.98388371 Eh

Spin

S^2

S**2 before annihilation = 0.7769

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3440 5.5764 -1.0390 12.6832

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1011 -136.5963 -147.9742 16.3505 8.8667 1.4553

JOB |

Energies

Energy Value Units
SCF Done: -1172.98388371 Eh
Zero-point correction 0.226755 Eh
Thermal correction to Energy 0.245908 Eh
Thermal correction to Enthalpy 0.246852 Eh
Thermal correction to Gibbs Free Energy 0.175394 Eh
Sum of electronic and zero-point Energies -1172.757129 Eh
Sum of electronic and thermal Energies -1172.737976 Eh
Sum of electronic and thermal Enthalpies -1172.737031 Eh
Sum of electronic and thermal Free Energies -1172.808490 Eh

Spin

S^2

S**2 before annihilation = 0.7769

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3440 5.5764 -1.0390 12.6832

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1011 -136.5963 -147.9742 16.3504 8.8667 1.4553

JOB |

Energies

Energy Value Units
SCF Done: -1173.93818888 Eh

Energy Value Units
HF -1173.9381889 Eh

Spin

S^2

S**2 before annihilation = 0.7776

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6679 5.5549 -0.9864 12.9603

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7580 -137.2121 -149.0347 16.3782 8.9577 1.2605

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