GENERAL INFO

Title: /19 19_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474301
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H12BN4O2
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: -743.685556321 Eh

Spin

S^2

S**2 before annihilation = 0.7783

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6073 -4.6915 -0.8895 8.9817

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3633 -74.6586 -92.1589 4.8387 -2.1684 -0.0236

JOB |

Energies

Energy Value Units
SCF Done: -743.685556321 Eh
Zero-point correction 0.218755 Eh
Thermal correction to Energy 0.234885 Eh
Thermal correction to Enthalpy 0.235829 Eh
Thermal correction to Gibbs Free Energy 0.171190 Eh
Sum of electronic and zero-point Energies -743.466801 Eh
Sum of electronic and thermal Energies -743.450671 Eh
Sum of electronic and thermal Enthalpies -743.449727 Eh
Sum of electronic and thermal Free Energies -743.514366 Eh

Spin

S^2

S**2 before annihilation = 0.7783

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6073 -4.6915 -0.8895 8.9817

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3633 -74.6586 -92.1589 4.8387 -2.1684 -0.0236

JOB |

Energies

Energy Value Units
SCF Done: -744.508285469 Eh

Energy Value Units
HF -744.5082855 Eh

Spin

S^2

S**2 before annihilation = 0.7756

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9841 -4.6929 -0.8841 9.3033

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4599 -75.3275 -92.9033 4.1610 -2.2032 0.0079

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