GENERAL INFO

Title: /90 90_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475964
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H23BNO4
Calculation type: Geometry optimization Minimum
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: -850.728193147 Eh

Spin

S^2

S**2 before annihilation = 0.7588

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2453 -0.7153 -2.7519 3.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8717 -106.3860 -113.4755 -4.1353 7.3949 -6.3422

JOB |

Energies

Energy Value Units
SCF Done: -850.728193147 Eh
Zero-point correction 0.354079 Eh
Thermal correction to Energy 0.374327 Eh
Thermal correction to Enthalpy 0.375271 Eh
Thermal correction to Gibbs Free Energy 0.303257 Eh
Sum of electronic and zero-point Energies -850.374114 Eh
Sum of electronic and thermal Energies -850.353866 Eh
Sum of electronic and thermal Enthalpies -850.352922 Eh
Sum of electronic and thermal Free Energies -850.424936 Eh

Spin

S^2

S**2 before annihilation = 0.7588

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2453 -0.7153 -2.7519 3.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8717 -106.3860 -113.4755 -4.1353 7.3949 -6.3422

JOB |

Energies

Energy Value Units
SCF Done: -851.670411188 Eh

Energy Value Units
HF -851.6704112 Eh

Spin

S^2

S**2 before annihilation = 0.7586

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2305 -0.8897 -2.5829 3.5267

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9088 -108.0054 -113.8472 -3.9828 7.5148 -6.6605

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