GENERAL INFO

Title: /42 42_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474851
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H19BNO4
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: -848.313853026 Eh

Spin

S^2

S**2 before annihilation = 0.7577

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6702 0.6770 1.3720 5.8730

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6719 -106.5225 -114.5515 4.5468 10.9900 -4.4371

JOB |

Energies

Energy Value Units
SCF Done: -848.313853026 Eh
Zero-point correction 0.301374 Eh
Thermal correction to Energy 0.321184 Eh
Thermal correction to Enthalpy 0.322128 Eh
Thermal correction to Gibbs Free Energy 0.251224 Eh
Sum of electronic and zero-point Energies -848.012479 Eh
Sum of electronic and thermal Energies -847.992669 Eh
Sum of electronic and thermal Enthalpies -847.991725 Eh
Sum of electronic and thermal Free Energies -848.062629 Eh

Spin

S^2

S**2 before annihilation = 0.7577

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6702 0.6770 1.3720 5.8730

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6720 -106.5225 -114.5515 4.5468 10.9900 -4.4371

JOB |

Energies

Energy Value Units
SCF Done: -849.256316097 Eh

Energy Value Units
HF -849.2563161 Eh

Spin

S^2

S**2 before annihilation = 0.7577

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7799 0.6791 1.3836 5.9819

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1787 -108.3918 -115.6962 4.7470 11.3013 -4.8786

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