GENERAL INFO

Title: /64 64_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475358
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H15BNO4
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: -807.915831808 Eh

Spin

S^2

S**2 before annihilation = 0.7575

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6597 -0.4278 -1.3646 5.8376

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9891 -100.1148 -98.3244 -13.7445 1.1446 -2.4351

JOB |

Energies

Energy Value Units
SCF Done: -807.915831808 Eh
Zero-point correction 0.259799 Eh
Thermal correction to Energy 0.276144 Eh
Thermal correction to Enthalpy 0.277088 Eh
Thermal correction to Gibbs Free Energy 0.213137 Eh
Sum of electronic and zero-point Energies -807.656032 Eh
Sum of electronic and thermal Energies -807.639688 Eh
Sum of electronic and thermal Enthalpies -807.638744 Eh
Sum of electronic and thermal Free Energies -807.702695 Eh

Spin

S^2

S**2 before annihilation = 0.7575

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6597 -0.4278 -1.3646 5.8376

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9891 -100.1148 -98.3244 -13.7445 1.1446 -2.4351

JOB |

Energies

Energy Value Units
SCF Done: -808.808273351 Eh

Energy Value Units
HF -808.8082734 Eh

Spin

S^2

S**2 before annihilation = 0.7574

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7684 -0.4089 -1.1247 5.8913

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9281 -101.3052 -98.8342 -14.4250 1.0070 -2.1115

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