GENERAL INFO

Title: /60 60_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475274
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C20H32BN2O
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: -989.920713053 Eh

Spin

S^2

S**2 before annihilation = 0.7833

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3908 1.7698 -1.6719 5.9150

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4325 -144.7008 -146.7507 5.6276 0.1649 -2.4647

JOB |

Energies

Energy Value Units
SCF Done: -989.920713053 Eh
Zero-point correction 0.490540 Eh
Thermal correction to Energy 0.517306 Eh
Thermal correction to Enthalpy 0.518250 Eh
Thermal correction to Gibbs Free Energy 0.434445 Eh
Sum of electronic and zero-point Energies -989.430173 Eh
Sum of electronic and thermal Energies -989.403407 Eh
Sum of electronic and thermal Enthalpies -989.402463 Eh
Sum of electronic and thermal Free Energies -989.486268 Eh

Spin

S^2

S**2 before annihilation = 0.7833

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3908 1.7698 -1.6719 5.9150

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4326 -144.7008 -146.7507 5.6276 0.1649 -2.4647

JOB |

Energies

Energy Value Units
SCF Done: -990.980078102 Eh

Energy Value Units
HF -990.9800781 Eh

Spin

S^2

S**2 before annihilation = 0.7829

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1501 1.7247 -1.8272 5.7303

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8880 -145.6718 -148.3707 5.5760 0.5205 -2.4916

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