GENERAL INFO

Title: /79 79_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475684
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H25BN3O4
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: -1037.47440190 Eh

Spin

S^2

S**2 before annihilation = 0.7584

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9300 -3.0975 2.0673 5.4141

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6766 -128.7155 -135.7975 -1.1996 -9.1286 1.7070

JOB |

Energies

Energy Value Units
SCF Done: -1037.47440190 Eh
Zero-point correction 0.395371 Eh
Thermal correction to Energy 0.421147 Eh
Thermal correction to Enthalpy 0.422091 Eh
Thermal correction to Gibbs Free Energy 0.337734 Eh
Sum of electronic and zero-point Energies -1037.079031 Eh
Sum of electronic and thermal Energies -1037.053255 Eh
Sum of electronic and thermal Enthalpies -1037.052311 Eh
Sum of electronic and thermal Free Energies -1037.136668 Eh

Spin

S^2

S**2 before annihilation = 0.7584

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9300 -3.0975 2.0673 5.4141

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6766 -128.7155 -135.7975 -1.1996 -9.1286 1.7070

JOB |

Energies

Energy Value Units
SCF Done: -1038.62115239 Eh

Energy Value Units
HF -1038.6211524 Eh

Spin

S^2

S**2 before annihilation = 0.7584

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9465 -3.0994 2.0779 5.4313

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4962 -130.5326 -137.2300 -1.0513 -9.3702 1.8417

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