GENERAL INFO

Title: /82 82_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475779
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: -692.421035967 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5360 -0.0663 0.6974 7.5685

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4000 -79.9632 -86.0256 -9.9825 1.0289 -0.1166

JOB |

Energies

Energy Value Units
SCF Done: -692.421035967 Eh
Zero-point correction 0.218824 Eh
Thermal correction to Energy 0.232613 Eh
Thermal correction to Enthalpy 0.233557 Eh
Thermal correction to Gibbs Free Energy 0.176187 Eh
Sum of electronic and zero-point Energies -692.202212 Eh
Sum of electronic and thermal Energies -692.188423 Eh
Sum of electronic and thermal Enthalpies -692.187479 Eh
Sum of electronic and thermal Free Energies -692.244849 Eh

Spin

S^2

S**2 before annihilation = 0.7539

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5360 -0.0663 0.6974 7.5685

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4000 -79.9632 -86.0256 -9.9825 1.0289 -0.1166

JOB |

Energies

Energy Value Units
SCF Done: -693.193838650 Eh

Energy Value Units
HF -693.1938386 Eh

Spin

S^2

S**2 before annihilation = 0.7544

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4081 0.1062 0.6910 7.4410

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4303 -80.7170 -86.5707 -9.9079 1.2401 0.3613

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