GENERAL INFO

Title: /89 89_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475924
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H25BNO4
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: -813.834865905 Eh

Spin

S^2

S**2 before annihilation = 0.7559

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1699 -1.7474 -3.7240 5.8574

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7835 -99.9784 -116.4022 -5.3902 -3.4732 -7.2629

JOB |

Energies

Energy Value Units
SCF Done: -813.834865905 Eh
Zero-point correction 0.363343 Eh
Thermal correction to Energy 0.384167 Eh
Thermal correction to Enthalpy 0.385112 Eh
Thermal correction to Gibbs Free Energy 0.313240 Eh
Sum of electronic and zero-point Energies -813.471523 Eh
Sum of electronic and thermal Energies -813.450698 Eh
Sum of electronic and thermal Enthalpies -813.449754 Eh
Sum of electronic and thermal Free Energies -813.521626 Eh

Spin

S^2

S**2 before annihilation = 0.7559

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1699 -1.7474 -3.7240 5.8574

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7835 -99.9784 -116.4022 -5.3902 -3.4732 -7.2629

JOB |

Energies

Energy Value Units
SCF Done: -814.743861248 Eh

Energy Value Units
HF -814.7438612 Eh

Spin

S^2

S**2 before annihilation = 0.7562

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0988 -1.8446 -3.5527 5.7293

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7632 -101.9518 -117.0336 -5.5741 -3.2751 -7.5735

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