GENERAL INFO

Title: /74 74_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475600
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H17BN3O2
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: -768.213125883 Eh

Spin

S^2

S**2 before annihilation = 0.7810

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6412 1.3017 1.3983 3.2596

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2794 -105.8741 -92.5816 3.2017 -3.7144 -2.5037

JOB |

Energies

Energy Value Units
SCF Done: -768.213125883 Eh
Zero-point correction 0.283274 Eh
Thermal correction to Energy 0.301040 Eh
Thermal correction to Enthalpy 0.301984 Eh
Thermal correction to Gibbs Free Energy 0.235854 Eh
Sum of electronic and zero-point Energies -767.929852 Eh
Sum of electronic and thermal Energies -767.912086 Eh
Sum of electronic and thermal Enthalpies -767.911141 Eh
Sum of electronic and thermal Free Energies -767.977271 Eh

Spin

S^2

S**2 before annihilation = 0.7810

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6412 1.3017 1.3983 3.2596

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2794 -105.8741 -92.5816 3.2017 -3.7144 -2.5037

JOB |

Energies

Energy Value Units
SCF Done: -769.055732665 Eh

Energy Value Units
HF -769.0557327 Eh

Spin

S^2

S**2 before annihilation = 0.7797

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5310 1.3349 1.5063 3.2337

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8829 -107.2679 -93.4525 3.5624 -3.5503 -2.6665

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