GENERAL INFO

Title: /78 78_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475665
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H14BN4O2
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: -782.997528803 Eh

Spin

S^2

S**2 before annihilation = 0.7557

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8369 -3.1821 -2.6853 4.5508

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9568 -99.3899 -100.4488 11.2646 -4.0055 -0.6055

JOB |

Energies

Energy Value Units
SCF Done: -782.997528803 Eh
Zero-point correction 0.249985 Eh
Thermal correction to Energy 0.265760 Eh
Thermal correction to Enthalpy 0.266704 Eh
Thermal correction to Gibbs Free Energy 0.205709 Eh
Sum of electronic and zero-point Energies -782.747544 Eh
Sum of electronic and thermal Energies -782.731769 Eh
Sum of electronic and thermal Enthalpies -782.730824 Eh
Sum of electronic and thermal Free Energies -782.791820 Eh

Spin

S^2

S**2 before annihilation = 0.7557

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8369 -3.1821 -2.6853 4.5508

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9568 -99.3899 -100.4488 11.2646 -4.0055 -0.6055

JOB |

Energies

Energy Value Units
SCF Done: -783.854529514 Eh

Energy Value Units
HF -783.8545295 Eh

Spin

S^2

S**2 before annihilation = 0.7560

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8498 -3.0292 -2.4781 4.3288

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0470 -99.6756 -101.4839 11.5022 -3.8454 -0.6738

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