GENERAL INFO

Title: /70 70_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475508
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H18BN2O4
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: -826.281810693 Eh

Spin

S^2

S**2 before annihilation = 0.7789

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4130 2.0322 0.2049 2.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2550 -92.3802 -104.7246 2.7143 -10.8311 -1.4921

JOB |

Energies

Energy Value Units
SCF Done: -826.281810693 Eh
Zero-point correction 0.285718 Eh
Thermal correction to Energy 0.305943 Eh
Thermal correction to Enthalpy 0.306887 Eh
Thermal correction to Gibbs Free Energy 0.234611 Eh
Sum of electronic and zero-point Energies -825.996093 Eh
Sum of electronic and thermal Energies -825.975868 Eh
Sum of electronic and thermal Enthalpies -825.974923 Eh
Sum of electronic and thermal Free Energies -826.047200 Eh

Spin

S^2

S**2 before annihilation = 0.7789

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4130 2.0322 0.2049 2.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2550 -92.3802 -104.7246 2.7143 -10.8311 -1.4921

JOB |

Energies

Energy Value Units
SCF Done: -827.202704397 Eh

Energy Value Units
HF -827.2027044 Eh

Spin

S^2

S**2 before annihilation = 0.7788

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2090 2.0993 0.2781 2.1279

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0201 -93.7410 -105.3292 2.8403 -11.0026 -1.7789

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