GENERAL INFO

Title: /61 61_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475294
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C34H48BN2O2
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: -1607.67499244 Eh

Spin

S^2

S**2 before annihilation = 0.7775

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5343 3.9568 -5.8497 7.5032

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.8460 -240.3146 -246.0380 13.8767 -9.8257 14.1139

JOB |

Energies

Energy Value Units
SCF Done: -1607.67499244 Eh
Zero-point correction 0.760215 Eh
Thermal correction to Energy 0.801145 Eh
Thermal correction to Enthalpy 0.802089 Eh
Thermal correction to Gibbs Free Energy 0.688513 Eh
Sum of electronic and zero-point Energies -1606.914777 Eh
Sum of electronic and thermal Energies -1606.873848 Eh
Sum of electronic and thermal Enthalpies -1606.872903 Eh
Sum of electronic and thermal Free Energies -1606.986479 Eh

Spin

S^2

S**2 before annihilation = 0.7775

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5343 3.9568 -5.8497 7.5032

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.8460 -240.3147 -246.0381 13.8767 -9.8257 14.1139

JOB |

Energies

Energy Value Units
SCF Done: -1609.39137435 Eh

Energy Value Units
HF -1609.3913744 Eh

Spin

S^2

S**2 before annihilation = 0.7769

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7244 4.0268 -5.9644 7.6949

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.0208 -242.4042 -248.2089 14.7325 -10.8453 14.6191

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