GENERAL INFO

Title: /26 26_COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474451
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: -743.691193795 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1441 -3.8235 0.8356 9.9464

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7051 -86.6147 -89.1726 -1.8647 -6.1263 -2.1809

JOB |

Energies

Energy Value Units
SCF Done: -743.691193795 Eh
Zero-point correction 0.220436 Eh
Thermal correction to Energy 0.235615 Eh
Thermal correction to Enthalpy 0.236560 Eh
Thermal correction to Gibbs Free Energy 0.174075 Eh
Sum of electronic and zero-point Energies -743.470758 Eh
Sum of electronic and thermal Energies -743.455578 Eh
Sum of electronic and thermal Enthalpies -743.454634 Eh
Sum of electronic and thermal Free Energies -743.517119 Eh

Spin

S^2

S**2 before annihilation = 0.7582

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1441 -3.8235 0.8356 9.9464

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7051 -86.6147 -89.1726 -1.8647 -6.1264 -2.1809

JOB |

Energies

Energy Value Units
SCF Done: -744.510957164 Eh

Energy Value Units
HF -744.5109572 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2423 -3.7072 0.8460 9.9940

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9387 -86.9310 -89.8147 -2.1858 -6.2097 -1.7562

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