GENERAL INFO

Title: /57 57_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475186
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C31H44BN2O2
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: -1491.07197723 Eh

Spin

S^2

S**2 before annihilation = 0.7794

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0768 3.0827 -6.1595 7.1941

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.5894 -218.8978 -232.7818 10.4242 -8.9858 15.7038

JOB |

Energies

Energy Value Units
SCF Done: -1491.07197723 Eh
Zero-point correction 0.694614 Eh
Thermal correction to Energy 0.733086 Eh
Thermal correction to Enthalpy 0.734030 Eh
Thermal correction to Gibbs Free Energy 0.623712 Eh
Sum of electronic and zero-point Energies -1490.377363 Eh
Sum of electronic and thermal Energies -1490.338892 Eh
Sum of electronic and thermal Enthalpies -1490.337947 Eh
Sum of electronic and thermal Free Energies -1490.448265 Eh

Spin

S^2

S**2 before annihilation = 0.7794

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0768 3.0827 -6.1595 7.1941

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.5894 -218.8978 -232.7818 10.4242 -8.9858 15.7038

JOB |

Energies

Energy Value Units
SCF Done: -1492.66802914 Eh

Energy Value Units
HF -1492.6680291 Eh

Spin

S^2

S**2 before annihilation = 0.7790

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2538 3.1605 -6.2524 7.3594

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.5246 -221.0982 -235.0064 11.1930 -10.0440 16.4237

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