GENERAL INFO

Title: /31 31_2COOMe_a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474586
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H17BNO4
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: -923.277870372 Eh

Spin

S^2

S**2 before annihilation = 0.7918

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6789 1.5423 0.2610 1.7052

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7078 -111.6782 -113.5406 1.5214 -9.0871 0.9198

JOB |

Energies

Energy Value Units
SCF Done: -923.277870372 Eh
Zero-point correction 0.296015 Eh
Thermal correction to Energy 0.316028 Eh
Thermal correction to Enthalpy 0.316972 Eh
Thermal correction to Gibbs Free Energy 0.244541 Eh
Sum of electronic and zero-point Energies -922.981855 Eh
Sum of electronic and thermal Energies -922.961843 Eh
Sum of electronic and thermal Enthalpies -922.960899 Eh
Sum of electronic and thermal Free Energies -923.033330 Eh

Spin

S^2

S**2 before annihilation = 0.7918

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6789 1.5423 0.2610 1.7052

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7078 -111.6782 -113.5406 1.5215 -9.0871 0.9198

JOB |

Energies

Energy Value Units
SCF Done: -924.293184612 Eh

Energy Value Units
HF -924.2931846 Eh

Spin

S^2

S**2 before annihilation = 0.7906

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7633 1.4744 0.1050 1.6636

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8385 -112.2085 -114.4327 1.1184 -9.1855 1.3172

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