GENERAL INFO

Title: /5 5_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475010
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H10BN6O2
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: -927.962914472 Eh

Spin

S^2

S**2 before annihilation = 0.7587

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9657 -7.0719 1.0592 14.8069

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4789 -132.2646 -115.7396 2.8986 0.4816 -7.5683

JOB |

Energies

Energy Value Units
SCF Done: -927.962914472 Eh
Zero-point correction 0.217834 Eh
Thermal correction to Energy 0.236678 Eh
Thermal correction to Enthalpy 0.237622 Eh
Thermal correction to Gibbs Free Energy 0.166122 Eh
Sum of electronic and zero-point Energies -927.745080 Eh
Sum of electronic and thermal Energies -927.726236 Eh
Sum of electronic and thermal Enthalpies -927.725292 Eh
Sum of electronic and thermal Free Energies -927.796792 Eh

Spin

S^2

S**2 before annihilation = 0.7587

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9657 -7.0719 1.0592 14.8069

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4789 -132.2646 -115.7397 2.8986 0.4816 -7.5683

JOB |

Energies

Energy Value Units
SCF Done: -928.988847465 Eh

Energy Value Units
HF -928.9888475 Eh

Spin

S^2

S**2 before annihilation = 0.7585

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1787 -7.2030 0.9664 15.0497

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2567 -133.8872 -116.8085 2.7836 0.6041 -7.6016

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