GENERAL INFO

Title: /10 10_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474076
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H14B2N3O2
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: -791.158072731 Eh

Spin

S^2

S**2 before annihilation = 0.7583

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5867 -0.5610 1.4898 4.8551

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8700 -102.5534 -103.3652 -17.5329 -6.5295 -5.7709

JOB |

Energies

Energy Value Units
SCF Done: -791.158072731 Eh
Zero-point correction 0.249493 Eh
Thermal correction to Energy 0.267270 Eh
Thermal correction to Enthalpy 0.268214 Eh
Thermal correction to Gibbs Free Energy 0.201295 Eh
Sum of electronic and zero-point Energies -790.908580 Eh
Sum of electronic and thermal Energies -790.890803 Eh
Sum of electronic and thermal Enthalpies -790.889859 Eh
Sum of electronic and thermal Free Energies -790.956777 Eh

Spin

S^2

S**2 before annihilation = 0.7583

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5867 -0.5610 1.4898 4.8551

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8700 -102.5534 -103.3652 -17.5329 -6.5295 -5.7709

JOB |

Energies

Energy Value Units
SCF Done: -792.024044816 Eh

Energy Value Units
HF -792.0240448 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5627 -0.6106 1.5103 4.8448

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7949 -103.4214 -104.2097 -17.4054 -6.7245 -6.1665

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