GENERAL INFO

Title: /67 67_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475431
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C34H52BN2O
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: -1534.93652576 Eh

Spin

S^2

S**2 before annihilation = 0.7846

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0287 1.0120 -2.0172 2.2570

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.2161 -233.7615 -232.5686 0.9633 7.0507 2.5876

JOB |

Energies

Energy Value Units
SCF Done: -1534.93652576 Eh
Zero-point correction 0.798216 Eh
Thermal correction to Energy 0.840491 Eh
Thermal correction to Enthalpy 0.841435 Eh
Thermal correction to Gibbs Free Energy 0.722860 Eh
Sum of electronic and zero-point Energies -1534.138310 Eh
Sum of electronic and thermal Energies -1534.096035 Eh
Sum of electronic and thermal Enthalpies -1534.095090 Eh
Sum of electronic and thermal Free Energies -1534.213665 Eh

Spin

S^2

S**2 before annihilation = 0.7846

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0287 1.0120 -2.0172 2.2570

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.2161 -233.7615 -232.5686 0.9633 7.0507 2.5876

JOB |

Energies

Energy Value Units
SCF Done: -1536.56787821 Eh

Energy Value Units
HF -1536.5678782 Eh

Spin

S^2

S**2 before annihilation = 0.7837

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0347 1.0165 -2.0721 2.3082

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.5661 -236.0435 -234.9206 1.0627 6.7667 3.0894

Report data Creative Commons License
This HTML file Creative Commons License