GENERAL INFO

Title: /138 138_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476999
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C19H32BN2O4
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: -1177.27063302 Eh

Spin

S^2

S**2 before annihilation = 0.7579

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0074 0.7866 -0.7103 1.4623

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6822 -156.1039 -166.0368 1.7600 -2.1122 2.7931

JOB |

Energies

Energy Value Units
SCF Done: -1177.27063302 Eh
Zero-point correction 0.500298 Eh
Thermal correction to Energy 0.528533 Eh
Thermal correction to Enthalpy 0.529477 Eh
Thermal correction to Gibbs Free Energy 0.443342 Eh
Sum of electronic and zero-point Energies -1176.770335 Eh
Sum of electronic and thermal Energies -1176.742100 Eh
Sum of electronic and thermal Enthalpies -1176.741156 Eh
Sum of electronic and thermal Free Energies -1176.827291 Eh

Spin

S^2

S**2 before annihilation = 0.7579

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0074 0.7866 -0.7103 1.4623

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6822 -156.1039 -166.0368 1.7600 -2.1122 2.7931

JOB |

Energies

Energy Value Units
SCF Done: -1178.55684794 Eh

Energy Value Units
HF -1178.5568479 Eh

Spin

S^2

S**2 before annihilation = 0.7587

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1534 0.9677 -0.7377 1.6766

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9095 -157.0517 -166.9490 2.1510 -1.8138 2.2211

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