GENERAL INFO

Title: /67 67_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475422
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C36H54BN2O4
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: -1837.75659584 Eh

Spin

S^2

S**2 before annihilation = 0.7576

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1018 -2.6112 -2.7150 5.5691

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.9983 -257.0134 -253.4411 2.4237 -2.1516 8.2600

JOB |

Energies

Energy Value Units
SCF Done: -1837.75659584 Eh
Zero-point correction 0.846277 Eh
Thermal correction to Energy 0.892648 Eh
Thermal correction to Enthalpy 0.893592 Eh
Thermal correction to Gibbs Free Energy 0.768398 Eh
Sum of electronic and zero-point Energies -1836.910319 Eh
Sum of electronic and thermal Energies -1836.863948 Eh
Sum of electronic and thermal Enthalpies -1836.863004 Eh
Sum of electronic and thermal Free Energies -1836.988198 Eh

Spin

S^2

S**2 before annihilation = 0.7576

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1018 -2.6112 -2.7150 5.5691

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.9982 -257.0134 -253.4411 2.4239 -2.1516 8.2600

JOB |

Energies

Energy Value Units
SCF Done: -1839.73396506 Eh

Energy Value Units
HF -1839.7339651 Eh

Spin

S^2

S**2 before annihilation = 0.7578

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1410 -2.6274 -2.7063 5.6014

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.1161 -259.7052 -255.5449 2.0670 -1.8208 8.2488

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