GENERAL INFO

Title: /64 64_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475365
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H15BNO3
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: -694.684423095 Eh

Spin

S^2

S**2 before annihilation = 0.7822

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1983 0.0181 -0.7155 1.3958

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5088 -92.9739 -87.3919 -5.9515 0.5260 -0.8330

JOB |

Energies

Energy Value Units
SCF Done: -694.684423095 Eh
Zero-point correction 0.247642 Eh
Thermal correction to Energy 0.263590 Eh
Thermal correction to Enthalpy 0.264534 Eh
Thermal correction to Gibbs Free Energy 0.201945 Eh
Sum of electronic and zero-point Energies -694.436781 Eh
Sum of electronic and thermal Energies -694.420833 Eh
Sum of electronic and thermal Enthalpies -694.419889 Eh
Sum of electronic and thermal Free Energies -694.482478 Eh

Spin

S^2

S**2 before annihilation = 0.7822

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1983 0.0181 -0.7155 1.3958

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5088 -92.9739 -87.3919 -5.9515 0.5260 -0.8330

JOB |

Energies

Energy Value Units
SCF Done: -695.453071735 Eh

Energy Value Units
HF -695.4530717 Eh

Spin

S^2

S**2 before annihilation = 0.7809

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1126 -0.0668 -0.5838 1.2583

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4611 -93.9992 -87.8120 -5.6210 0.4757 -0.3867

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