GENERAL INFO

Title: /71 71_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475547
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H14BN2O4
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: -747.714372926 Eh

Spin

S^2

S**2 before annihilation = 0.7586

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9679 -0.6938 -4.1180 5.7605

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0200 -93.0017 -95.1317 3.1692 2.3722 -1.4683

JOB |

Energies

Energy Value Units
SCF Done: -747.714372926 Eh
Zero-point correction 0.228463 Eh
Thermal correction to Energy 0.245457 Eh
Thermal correction to Enthalpy 0.246402 Eh
Thermal correction to Gibbs Free Energy 0.181288 Eh
Sum of electronic and zero-point Energies -747.485910 Eh
Sum of electronic and thermal Energies -747.468916 Eh
Sum of electronic and thermal Enthalpies -747.467971 Eh
Sum of electronic and thermal Free Energies -747.533085 Eh

Spin

S^2

S**2 before annihilation = 0.7586

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9679 -0.6938 -4.1180 5.7605

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0200 -93.0017 -95.1317 3.1692 2.3722 -1.4683

JOB |

Energies

Energy Value Units
SCF Done: -748.553019202 Eh

Energy Value Units
HF -748.5530192 Eh

Spin

S^2

S**2 before annihilation = 0.7584

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7935 -0.7900 -4.0047 5.5725

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5772 -94.5369 -95.6497 3.1039 2.0498 -1.8121

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