GENERAL INFO

Title: /45 45_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474918
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H16BN4O4
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: -972.571841460 Eh

Spin

S^2

S**2 before annihilation = 0.7743

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7598 -3.6472 0.6770 4.1057

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5588 -111.4774 -108.0591 11.4302 0.9816 1.3641

JOB |

Energies

Energy Value Units
SCF Done: -972.571841460 Eh
Zero-point correction 0.285632 Eh
Thermal correction to Energy 0.306378 Eh
Thermal correction to Enthalpy 0.307323 Eh
Thermal correction to Gibbs Free Energy 0.232657 Eh
Sum of electronic and zero-point Energies -972.286210 Eh
Sum of electronic and thermal Energies -972.265463 Eh
Sum of electronic and thermal Enthalpies -972.264519 Eh
Sum of electronic and thermal Free Energies -972.339184 Eh

Spin

S^2

S**2 before annihilation = 0.7743

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7598 -3.6472 0.6770 4.1057

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5587 -111.4773 -108.0591 11.4302 0.9816 1.3641

JOB |

Energies

Energy Value Units
SCF Done: -973.649567654 Eh

Energy Value Units
HF -973.6495677 Eh

Spin

S^2

S**2 before annihilation = 0.7732

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4909 -3.5586 0.4937 3.8897

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9103 -113.2012 -108.8575 11.6046 0.6986 1.3196

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