GENERAL INFO

Title: /89 89_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475933
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H23BNO
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: -510.991480107 Eh

Spin

S^2

S**2 before annihilation = 0.7746

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3617 -4.7917 -0.5787 5.0149

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6356 -89.1557 -76.6135 1.5994 2.4337 0.4509

JOB |

Energies

Energy Value Units
SCF Done: -510.991480107 Eh
Zero-point correction 0.316946 Eh
Thermal correction to Energy 0.332865 Eh
Thermal correction to Enthalpy 0.333810 Eh
Thermal correction to Gibbs Free Energy 0.274113 Eh
Sum of electronic and zero-point Energies -510.674534 Eh
Sum of electronic and thermal Energies -510.658615 Eh
Sum of electronic and thermal Enthalpies -510.657671 Eh
Sum of electronic and thermal Free Energies -510.717367 Eh

Spin

S^2

S**2 before annihilation = 0.7746

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3617 -4.7917 -0.5787 5.0149

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6356 -89.1557 -76.6135 1.5994 2.4337 0.4509

JOB |

Energies

Energy Value Units
SCF Done: -511.554763009 Eh

Energy Value Units
HF -511.554763 Eh

Spin

S^2

S**2 before annihilation = 0.7736

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4412 -4.6462 -0.5153 4.8918

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4932 -89.6822 -77.2688 1.6027 2.3322 0.3992

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