GENERAL INFO

Title: /71 71_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475535
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H12BN2O
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: -444.881740611 Eh

Spin

S^2

S**2 before annihilation = 0.7815

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6056 -2.1941 -0.9424 3.5343

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8809 -62.5509 -64.7897 0.7708 -6.2343 -4.5343

JOB |

Energies

Energy Value Units
SCF Done: -444.881740611 Eh
Zero-point correction 0.181409 Eh
Thermal correction to Energy 0.192019 Eh
Thermal correction to Enthalpy 0.192963 Eh
Thermal correction to Gibbs Free Energy 0.144464 Eh
Sum of electronic and zero-point Energies -444.700332 Eh
Sum of electronic and thermal Energies -444.689722 Eh
Sum of electronic and thermal Enthalpies -444.688778 Eh
Sum of electronic and thermal Free Energies -444.737276 Eh

Spin

S^2

S**2 before annihilation = 0.7815

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6056 -2.1941 -0.9424 3.5343

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8809 -62.5509 -64.7897 0.7708 -6.2343 -4.5343

JOB |

Energies

Energy Value Units
SCF Done: -445.373388512 Eh

Energy Value Units
HF -445.3733885 Eh

Spin

S^2

S**2 before annihilation = 0.7806

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6001 -2.1560 -0.9445 3.5072

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9407 -62.8157 -65.7091 0.8426 -6.4628 -4.5498

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