GENERAL INFO

Title: /58 58_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475203
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H19BNO6
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: -998.721291232 Eh

Spin

S^2

S**2 before annihilation = 0.7813

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9060 -1.1950 -0.4135 3.1692

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3677 -110.6736 -112.1394 -1.9163 -1.3229 -0.9798

JOB |

Energies

Energy Value Units
SCF Done: -998.721291232 Eh
Zero-point correction 0.317372 Eh
Thermal correction to Energy 0.340562 Eh
Thermal correction to Enthalpy 0.341506 Eh
Thermal correction to Gibbs Free Energy 0.261132 Eh
Sum of electronic and zero-point Energies -998.403920 Eh
Sum of electronic and thermal Energies -998.380730 Eh
Sum of electronic and thermal Enthalpies -998.379785 Eh
Sum of electronic and thermal Free Energies -998.460159 Eh

Spin

S^2

S**2 before annihilation = 0.7813

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9060 -1.1950 -0.4135 3.1692

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3678 -110.6736 -112.1394 -1.9162 -1.3229 -0.9797

JOB |

Energies

Energy Value Units
SCF Done: -999.837340541 Eh

Energy Value Units
HF -999.8373405 Eh

Spin

S^2

S**2 before annihilation = 0.7801

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6243 -1.3163 -0.5708 2.9909

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7677 -111.8843 -112.9283 -1.4047 -1.0728 -0.5515

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