GENERAL INFO

Title: /70 70_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475511
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H16BN2O2
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: -636.721596095 Eh

Spin

S^2

S**2 before annihilation = 0.7585

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1509 -5.3741 -0.9383 5.8641

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8037 -80.9947 -90.1873 -0.2160 -9.6136 1.9665

JOB |

Energies

Energy Value Units
SCF Done: -636.721596095 Eh
Zero-point correction 0.249723 Eh
Thermal correction to Energy 0.265274 Eh
Thermal correction to Enthalpy 0.266218 Eh
Thermal correction to Gibbs Free Energy 0.205200 Eh
Sum of electronic and zero-point Energies -636.471873 Eh
Sum of electronic and thermal Energies -636.456322 Eh
Sum of electronic and thermal Enthalpies -636.455378 Eh
Sum of electronic and thermal Free Energies -636.516396 Eh

Spin

S^2

S**2 before annihilation = 0.7585

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1509 -5.3741 -0.9383 5.8641

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8038 -80.9947 -90.1873 -0.2160 -9.6137 1.9665

JOB |

Energies

Energy Value Units
SCF Done: -637.420416045 Eh

Energy Value Units
HF -637.420416 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3723 -5.1622 -1.0633 5.7798

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9050 -81.1579 -90.7305 0.0818 -9.9908 1.8463

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