GENERAL INFO

Title: /112 112_COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476431
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H15BN3O2
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: -728.866410849 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7721 -7.2807 -0.3288 7.5004

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0063 -99.8169 -99.6731 18.1063 -19.7434 12.4591

JOB |

Energies

Energy Value Units
SCF Done: -728.866410849 Eh
Zero-point correction 0.251369 Eh
Thermal correction to Energy 0.268467 Eh
Thermal correction to Enthalpy 0.269412 Eh
Thermal correction to Gibbs Free Energy 0.204973 Eh
Sum of electronic and zero-point Energies -728.615042 Eh
Sum of electronic and thermal Energies -728.597943 Eh
Sum of electronic and thermal Enthalpies -728.596999 Eh
Sum of electronic and thermal Free Energies -728.661438 Eh

Spin

S^2

S**2 before annihilation = 0.7582

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7721 -7.2807 -0.3288 7.5004

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0063 -99.8169 -99.6732 18.1063 -19.7434 12.4591

JOB |

Energies

Energy Value Units
SCF Done: -729.670937434 Eh

Energy Value Units
HF -729.6709374 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8052 -7.1872 -0.2359 7.4142

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0204 -100.9429 -100.6359 18.9311 -20.3629 13.0296

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