GENERAL INFO

Title: /7 7_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475500
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H12BN4O4
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: -970.092266006 Eh

Spin

S^2

S**2 before annihilation = 0.7619

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.8369 0.3176 1.9473 14.9675

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9207 -114.0153 -110.4213 -3.9416 -5.9278 -5.7297

JOB |

Energies

Energy Value Units
SCF Done: -970.092266006 Eh
Zero-point correction 0.238417 Eh
Thermal correction to Energy 0.258770 Eh
Thermal correction to Enthalpy 0.259714 Eh
Thermal correction to Gibbs Free Energy 0.184692 Eh
Sum of electronic and zero-point Energies -969.853849 Eh
Sum of electronic and thermal Energies -969.833496 Eh
Sum of electronic and thermal Enthalpies -969.832552 Eh
Sum of electronic and thermal Free Energies -969.907574 Eh

Spin

S^2

S**2 before annihilation = 0.7619

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.8369 0.3176 1.9473 14.9675

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9207 -114.0152 -110.4212 -3.9416 -5.9278 -5.7297

JOB |

Energies

Energy Value Units
SCF Done: -971.172014981 Eh

Energy Value Units
HF -971.172015 Eh

Spin

S^2

S**2 before annihilation = 0.7619

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.9937 0.2563 2.0341 15.1332

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9065 -115.4675 -111.5350 -4.0372 -5.9824 -5.8082

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