GENERAL INFO

Title: /133 133_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476892
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C31H32BN2O2
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: -1483.81640457 Eh

Spin

S^2

S**2 before annihilation = 0.7805

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3374 -6.4748 -4.3757 7.9283

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.0159 -227.1107 -206.3467 2.5819 5.0490 -21.1078

JOB |

Energies

Energy Value Units
SCF Done: -1483.81640457 Eh
Zero-point correction 0.565237 Eh
Thermal correction to Energy 0.597061 Eh
Thermal correction to Enthalpy 0.598005 Eh
Thermal correction to Gibbs Free Energy 0.498078 Eh
Sum of electronic and zero-point Energies -1483.251168 Eh
Sum of electronic and thermal Energies -1483.219344 Eh
Sum of electronic and thermal Enthalpies -1483.218399 Eh
Sum of electronic and thermal Free Energies -1483.318327 Eh

Spin

S^2

S**2 before annihilation = 0.7805

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3374 -6.4748 -4.3757 7.9283

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.0160 -227.1108 -206.3467 2.5819 5.0490 -21.1078

JOB |

Energies

Energy Value Units
SCF Done: -1485.39818357 Eh

Energy Value Units
HF -1485.3981836 Eh

Spin

S^2

S**2 before annihilation = 0.7801

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1901 -6.7248 -4.3753 8.1106

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.2369 -230.1144 -207.5630 2.1330 4.6579 -21.8403

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