GENERAL INFO

Title: /38 38_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474726
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H21BN3O4
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: -1111.18547404 Eh

Spin

S^2

S**2 before annihilation = 0.7597

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5275 0.0191 -0.2535 3.5366

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4248 -139.6088 -143.7228 -1.2323 -4.4563 -6.2216

JOB |

Energies

Energy Value Units
SCF Done: -1111.18547404 Eh
Zero-point correction 0.366148 Eh
Thermal correction to Energy 0.389808 Eh
Thermal correction to Enthalpy 0.390752 Eh
Thermal correction to Gibbs Free Energy 0.310919 Eh
Sum of electronic and zero-point Energies -1110.819326 Eh
Sum of electronic and thermal Energies -1110.795666 Eh
Sum of electronic and thermal Enthalpies -1110.794722 Eh
Sum of electronic and thermal Free Energies -1110.874555 Eh

Spin

S^2

S**2 before annihilation = 0.7597

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5275 0.0191 -0.2535 3.5366

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4248 -139.6088 -143.7228 -1.2323 -4.4563 -6.2216

JOB |

Energies

Energy Value Units
SCF Done: -1112.40247129 Eh

Energy Value Units
HF -1112.4024713 Eh

Spin

S^2

S**2 before annihilation = 0.7603

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5942 0.1697 -0.2892 3.6098

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5753 -140.5437 -144.3989 -1.0884 -4.8434 -6.1961

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