GENERAL INFO

Title: /5 5_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475016
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H10BN6O
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: -814.721565719 Eh

Spin

S^2

S**2 before annihilation = 0.7613

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8394 3.8683 -1.0975 12.5036

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9114 -113.3419 -106.9583 17.6492 -8.3258 -0.7147

JOB |

Energies

Energy Value Units
SCF Done: -814.721565719 Eh
Zero-point correction 0.206572 Eh
Thermal correction to Energy 0.223783 Eh
Thermal correction to Enthalpy 0.224727 Eh
Thermal correction to Gibbs Free Energy 0.158755 Eh
Sum of electronic and zero-point Energies -814.514994 Eh
Sum of electronic and thermal Energies -814.497783 Eh
Sum of electronic and thermal Enthalpies -814.496839 Eh
Sum of electronic and thermal Free Energies -814.562811 Eh

Spin

S^2

S**2 before annihilation = 0.7613

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8394 3.8683 -1.0975 12.5036

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9114 -113.3419 -106.9583 17.6492 -8.3258 -0.7147

JOB |

Energies

Energy Value Units
SCF Done: -815.619017731 Eh

Energy Value Units
HF -815.6190177 Eh

Spin

S^2

S**2 before annihilation = 0.7621

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0630 4.0947 -1.1235 12.7885

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5396 -114.3072 -108.3221 18.1406 -8.4239 -0.8073

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