GENERAL INFO

Title: /48 48_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474967
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C27H36BN2O2
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: -1333.97275766 Eh

Spin

S^2

S**2 before annihilation = 0.7752

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8613 -0.0904 5.1523 5.2246

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2650 -198.9361 -180.0772 -13.2901 2.4965 15.2726

JOB |

Energies

Energy Value Units
SCF Done: -1333.97275766 Eh
Zero-point correction 0.583686 Eh
Thermal correction to Energy 0.616983 Eh
Thermal correction to Enthalpy 0.617928 Eh
Thermal correction to Gibbs Free Energy 0.519648 Eh
Sum of electronic and zero-point Energies -1333.389072 Eh
Sum of electronic and thermal Energies -1333.355774 Eh
Sum of electronic and thermal Enthalpies -1333.354830 Eh
Sum of electronic and thermal Free Energies -1333.453110 Eh

Spin

S^2

S**2 before annihilation = 0.7752

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8613 -0.0904 5.1523 5.2246

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2650 -198.9361 -180.0772 -13.2901 2.4965 15.2726

JOB |

Energies

Energy Value Units
SCF Done: -1335.40145491 Eh

Energy Value Units
HF -1335.4014549 Eh

Spin

S^2

S**2 before annihilation = 0.7747

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1952 -0.3752 5.0919 5.2438

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7838 -200.6961 -181.6957 -14.1743 2.7647 15.3391

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