GENERAL INFO

Title: /59 59_COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475228
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H16BN2O2
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: -636.703766705 Eh

Spin

S^2

S**2 before annihilation = 0.7559

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6402 1.7809 -1.0770 6.0120

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7405 -77.9172 -89.3023 2.3409 3.9173 2.9545

JOB |

Energies

Energy Value Units
SCF Done: -636.703766705 Eh
Zero-point correction 0.250789 Eh
Thermal correction to Energy 0.266171 Eh
Thermal correction to Enthalpy 0.267115 Eh
Thermal correction to Gibbs Free Energy 0.206575 Eh
Sum of electronic and zero-point Energies -636.452978 Eh
Sum of electronic and thermal Energies -636.437596 Eh
Sum of electronic and thermal Enthalpies -636.436652 Eh
Sum of electronic and thermal Free Energies -636.497192 Eh

Spin

S^2

S**2 before annihilation = 0.7559

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6402 1.7809 -1.0770 6.0120

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7405 -77.9172 -89.3023 2.3409 3.9173 2.9545

JOB |

Energies

Energy Value Units
SCF Done: -637.402563968 Eh

Energy Value Units
HF -637.402564 Eh

Spin

S^2

S**2 before annihilation = 0.7559

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7100 1.5875 -1.0060 6.0113

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3598 -78.4226 -90.0442 1.7115 4.0520 2.8753

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