GENERAL INFO

Title: /74 74_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475597
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H19BN3O4
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: -957.734291097 Eh

Spin

S^2

S**2 before annihilation = 0.7595

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3287 1.0657 -0.9873 6.4933

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6664 -115.9949 -118.7771 -6.6499 -8.7222 2.2454

JOB |

Energies

Energy Value Units
SCF Done: -957.734291097 Eh
Zero-point correction 0.318661 Eh
Thermal correction to Energy 0.340227 Eh
Thermal correction to Enthalpy 0.341171 Eh
Thermal correction to Gibbs Free Energy 0.264784 Eh
Sum of electronic and zero-point Energies -957.415630 Eh
Sum of electronic and thermal Energies -957.394064 Eh
Sum of electronic and thermal Enthalpies -957.393120 Eh
Sum of electronic and thermal Free Energies -957.469507 Eh

Spin

S^2

S**2 before annihilation = 0.7595

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3287 1.0657 -0.9873 6.4933

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6663 -115.9949 -118.7771 -6.6499 -8.7222 2.2454

JOB |

Energies

Energy Value Units
SCF Done: -958.796675192 Eh

Energy Value Units
HF -958.7966752 Eh

Spin

S^2

S**2 before annihilation = 0.7593

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4655 1.1904 -0.9975 6.6494

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2050 -117.2256 -119.6606 -6.5904 -9.0102 2.8886

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