GENERAL INFO

Title: /54 54_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475127
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H13BBrN2O
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: -3057.44282125 Eh

Spin

S^2

S**2 before annihilation = 0.7994

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9424 -2.5292 0.3506 3.2082

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1819 -82.2485 -89.7369 -9.9919 -0.3995 4.6123

JOB |

Energies

Energy Value Units
SCF Done: -3057.44282125 Eh
Zero-point correction 0.197636 Eh
Thermal correction to Energy 0.211566 Eh
Thermal correction to Enthalpy 0.212510 Eh
Thermal correction to Gibbs Free Energy 0.154590 Eh
Sum of electronic and zero-point Energies -3057.245186 Eh
Sum of electronic and thermal Energies -3057.231255 Eh
Sum of electronic and thermal Enthalpies -3057.230311 Eh
Sum of electronic and thermal Free Energies -3057.288231 Eh

Spin

S^2

S**2 before annihilation = 0.7994

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9424 -2.5292 0.3506 3.2082

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1819 -82.2485 -89.7369 -9.9919 -0.3995 4.6123

JOB |

Energies

Energy Value Units
SCF Done: -3058.28741514 Eh

Energy Value Units
HF -3058.2874151 Eh

Spin

S^2

S**2 before annihilation = 0.7980

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8489 -2.3461 0.2893 3.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2055 -82.7215 -90.5257 -9.7487 -0.5170 4.5714

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