GENERAL INFO

Title: /7 7_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475505
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H12BN4O3
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: -856.847470875 Eh

Spin

S^2

S**2 before annihilation = 0.7584

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8551 -1.4499 -0.1732 10.9529

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5273 -112.7863 -95.3010 13.6236 6.0317 -2.5980

JOB |

Energies

Energy Value Units
SCF Done: -856.847470875 Eh
Zero-point correction 0.228036 Eh
Thermal correction to Energy 0.245755 Eh
Thermal correction to Enthalpy 0.246699 Eh
Thermal correction to Gibbs Free Energy 0.179860 Eh
Sum of electronic and zero-point Energies -856.619435 Eh
Sum of electronic and thermal Energies -856.601716 Eh
Sum of electronic and thermal Enthalpies -856.600772 Eh
Sum of electronic and thermal Free Energies -856.667611 Eh

Spin

S^2

S**2 before annihilation = 0.7584

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8551 -1.4499 -0.1732 10.9529

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5273 -112.7863 -95.3010 13.6236 6.0317 -2.5980

JOB |

Energies

Energy Value Units
SCF Done: -857.796308184 Eh

Energy Value Units
HF -857.7963082 Eh

Spin

S^2

S**2 before annihilation = 0.7590

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9563 -1.5466 -0.1444 11.0658

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9217 -113.9532 -96.1166 13.6637 6.0081 -2.8088

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