GENERAL INFO

Title: /73 73_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475577
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C23H27B2N4O4
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: -1460.79517724 Eh

Spin

S^2

S**2 before annihilation = 0.7594

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1953 0.8195 -0.3500 0.9123

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.4611 -163.8280 -191.6245 13.5460 18.0174 14.2374

JOB |

Energies

Energy Value Units
SCF Done: -1460.79517724 Eh
Zero-point correction 0.484627 Eh
Thermal correction to Energy 0.515639 Eh
Thermal correction to Enthalpy 0.516583 Eh
Thermal correction to Gibbs Free Energy 0.418740 Eh
Sum of electronic and zero-point Energies -1460.310550 Eh
Sum of electronic and thermal Energies -1460.279539 Eh
Sum of electronic and thermal Enthalpies -1460.278594 Eh
Sum of electronic and thermal Free Energies -1460.376437 Eh

Spin

S^2

S**2 before annihilation = 0.7594

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1953 0.8195 -0.3500 0.9123

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.4611 -163.8280 -191.6245 13.5460 18.0174 14.2374

JOB |

Energies

Energy Value Units
SCF Done: -1462.38372781 Eh

Energy Value Units
HF -1462.3837278 Eh

Spin

S^2

S**2 before annihilation = 0.7593

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1749 0.8084 -0.5716 1.0054

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8431 -165.7190 -193.5809 13.1130 17.5984 14.1630

Report data Creative Commons License
This HTML file Creative Commons License