GENERAL INFO

Title: /87 87_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475891
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H19BNO6
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: -922.502767163 Eh

Spin

S^2

S**2 before annihilation = 0.7522

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9923 -3.0099 -1.4890 3.5016

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3279 -99.9662 -104.2880 -5.6269 -6.5516 -0.2964

JOB |

Energies

Energy Value Units
SCF Done: -922.502767163 Eh
Zero-point correction 0.310391 Eh
Thermal correction to Energy 0.329917 Eh
Thermal correction to Enthalpy 0.330861 Eh
Thermal correction to Gibbs Free Energy 0.260656 Eh
Sum of electronic and zero-point Energies -922.192376 Eh
Sum of electronic and thermal Energies -922.172850 Eh
Sum of electronic and thermal Enthalpies -922.171906 Eh
Sum of electronic and thermal Free Energies -922.242111 Eh

Spin

S^2

S**2 before annihilation = 0.7522

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9923 -3.0099 -1.4890 3.5016

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3279 -99.9662 -104.2880 -5.6269 -6.5516 -0.2964

JOB |

Energies

Energy Value Units
SCF Done: -923.538856904 Eh

Energy Value Units
HF -923.5388569 Eh

Spin

S^2

S**2 before annihilation = 0.7523

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9480 -2.8008 -1.2589 3.2137

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5016 -101.2017 -104.9225 -5.6476 -6.7815 0.0318

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