GENERAL INFO

Title: /67 67_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475425
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C35H52BN2O2
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: -1648.18945283 Eh

Spin

S^2

S**2 before annihilation = 0.7783

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1228 -5.0741 5.1713 7.5495

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.4815 -256.2685 -247.0793 -7.8945 6.0389 14.0128

JOB |

Energies

Energy Value Units
SCF Done: -1648.18945283 Eh
Zero-point correction 0.809604 Eh
Thermal correction to Energy 0.853504 Eh
Thermal correction to Enthalpy 0.854448 Eh
Thermal correction to Gibbs Free Energy 0.732788 Eh
Sum of electronic and zero-point Energies -1647.379849 Eh
Sum of electronic and thermal Energies -1647.335949 Eh
Sum of electronic and thermal Enthalpies -1647.335004 Eh
Sum of electronic and thermal Free Energies -1647.456665 Eh

Spin

S^2

S**2 before annihilation = 0.7783

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1228 -5.0741 5.1713 7.5495

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.4815 -256.2685 -247.0793 -7.8945 6.0389 14.0128

JOB |

Energies

Energy Value Units
SCF Done: -1649.95141488 Eh

Energy Value Units
HF -1649.9514149 Eh

Spin

S^2

S**2 before annihilation = 0.7779

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2625 -5.2277 5.2407 7.7404

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.5082 -259.3632 -248.9022 -9.0261 6.6773 14.5092

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