GENERAL INFO

Title: /16 16_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474228
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H15BNO3
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: -846.869706312 Eh

Spin

S^2

S**2 before annihilation = 0.7584

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7326 -6.0287 1.1616 12.3646

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6651 -120.8261 -106.7543 1.4983 -3.3039 -3.1953

JOB |

Energies

Energy Value Units
SCF Done: -846.869706312 Eh
Zero-point correction 0.270548 Eh
Thermal correction to Energy 0.288268 Eh
Thermal correction to Enthalpy 0.289212 Eh
Thermal correction to Gibbs Free Energy 0.221852 Eh
Sum of electronic and zero-point Energies -846.599159 Eh
Sum of electronic and thermal Energies -846.581438 Eh
Sum of electronic and thermal Enthalpies -846.580494 Eh
Sum of electronic and thermal Free Energies -846.647854 Eh

Spin

S^2

S**2 before annihilation = 0.7584

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7326 -6.0287 1.1616 12.3646

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6651 -120.8261 -106.7543 1.4983 -3.3039 -3.1953

JOB |

Energies

Energy Value Units
SCF Done: -847.797670540 Eh

Energy Value Units
HF -847.7976705 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9450 -6.1981 1.0494 12.6219

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4339 -122.2460 -107.1541 1.4177 -3.2605 -3.3809

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