GENERAL INFO

Title: /85 85_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475824
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H14BN4O2
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: -744.927226035 Eh

Spin

S^2

S**2 before annihilation = 0.7558

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5816 -2.6770 -0.7166 3.7874

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1391 -89.7596 -92.6832 11.0092 -6.5148 1.6954

JOB |

Energies

Energy Value Units
SCF Done: -744.927226035 Eh
Zero-point correction 0.244208 Eh
Thermal correction to Energy 0.259382 Eh
Thermal correction to Enthalpy 0.260327 Eh
Thermal correction to Gibbs Free Energy 0.201045 Eh
Sum of electronic and zero-point Energies -744.683018 Eh
Sum of electronic and thermal Energies -744.667844 Eh
Sum of electronic and thermal Enthalpies -744.666899 Eh
Sum of electronic and thermal Free Energies -744.726181 Eh

Spin

S^2

S**2 before annihilation = 0.7558

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5816 -2.6770 -0.7166 3.7874

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1391 -89.7596 -92.6832 11.0092 -6.5148 1.6954

JOB |

Energies

Energy Value Units
SCF Done: -745.746079901 Eh

Energy Value Units
HF -745.7460799 Eh

Spin

S^2

S**2 before annihilation = 0.7561

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5782 -2.6667 -0.5035 3.7432

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3620 -90.7456 -93.6052 11.3378 -6.2573 1.7502

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