GENERAL INFO

Title: /31 31_2COOMe_p
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474587
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: -923.227808672 Eh

Spin

S^2

S**2 before annihilation = 0.7597

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1703 4.9344 2.5764 7.5973

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6546 -109.2120 -123.9989 11.2602 -5.8626 -6.1936

JOB |

Energies

Energy Value Units
SCF Done: -923.227808672 Eh
Zero-point correction 0.293244 Eh
Thermal correction to Energy 0.313536 Eh
Thermal correction to Enthalpy 0.314480 Eh
Thermal correction to Gibbs Free Energy 0.241009 Eh
Sum of electronic and zero-point Energies -922.934565 Eh
Sum of electronic and thermal Energies -922.914273 Eh
Sum of electronic and thermal Enthalpies -922.913329 Eh
Sum of electronic and thermal Free Energies -922.986799 Eh

Spin

S^2

S**2 before annihilation = 0.7597

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1703 4.9344 2.5764 7.5973

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6546 -109.2120 -123.9989 11.2602 -5.8626 -6.1936

JOB |

Energies

Energy Value Units
SCF Done: -924.246387138 Eh

Energy Value Units
HF -924.2463871 Eh

Spin

S^2

S**2 before annihilation = 0.7594

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1946 4.8711 2.4754 7.5392

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1376 -109.4755 -124.9326 11.4141 -5.8030 -6.0414

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