GENERAL INFO

Title: /48 48_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474964
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C28H38BN2O4
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: -1523.55524086 Eh

Spin

S^2

S**2 before annihilation = 0.7593

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4452 -3.2676 3.9443 5.1413

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.9064 -196.9437 -193.5085 0.8111 0.1556 -16.6419

JOB |

Energies

Energy Value Units
SCF Done: -1523.55524086 Eh
Zero-point correction 0.617796 Eh
Thermal correction to Energy 0.654635 Eh
Thermal correction to Enthalpy 0.655579 Eh
Thermal correction to Gibbs Free Energy 0.549089 Eh
Sum of electronic and zero-point Energies -1522.937445 Eh
Sum of electronic and thermal Energies -1522.900606 Eh
Sum of electronic and thermal Enthalpies -1522.899662 Eh
Sum of electronic and thermal Free Energies -1523.006152 Eh

Spin

S^2

S**2 before annihilation = 0.7593

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4452 -3.2676 3.9443 5.1413

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.9064 -196.9437 -193.5085 0.8111 0.1556 -16.6420

JOB |

Energies

Energy Value Units
SCF Done: -1525.19930959 Eh

Energy Value Units
HF -1525.1993096 Eh

Spin

S^2

S**2 before annihilation = 0.7594

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2693 -3.0893 3.7868 4.8945

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.8614 -199.3879 -195.0128 0.6741 0.0922 -16.1236

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