GENERAL INFO

Title: /82 82_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475780
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H13BNO4
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: -692.437464242 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1325 -1.0845 2.9835 3.1773

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8202 -80.1930 -81.6007 7.4455 -0.4435 -1.4576

JOB |

Energies

Energy Value Units
SCF Done: -692.437464242 Eh
Zero-point correction 0.217672 Eh
Thermal correction to Energy 0.233363 Eh
Thermal correction to Enthalpy 0.234308 Eh
Thermal correction to Gibbs Free Energy 0.170221 Eh
Sum of electronic and zero-point Energies -692.219792 Eh
Sum of electronic and thermal Energies -692.204101 Eh
Sum of electronic and thermal Enthalpies -692.203157 Eh
Sum of electronic and thermal Free Energies -692.267243 Eh

Spin

S^2

S**2 before annihilation = 0.7549

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1325 -1.0845 2.9835 3.1773

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8202 -80.1930 -81.6007 7.4455 -0.4435 -1.4576

JOB |

Energies

Energy Value Units
SCF Done: -693.216380472 Eh

Energy Value Units
HF -693.2163805 Eh

Spin

S^2

S**2 before annihilation = 0.7553

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0123 -0.9878 2.7957 2.9651

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0919 -81.4434 -81.7656 7.4648 -0.5247 -1.5992

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