GENERAL INFO

Title: /25 25_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474423
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: -923.239143681 Eh

Spin

S^2

S**2 before annihilation = 0.7915

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5534 3.7626 1.3820 4.0464

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2514 -109.3348 -120.5736 2.6814 -10.3488 4.6609

JOB |

Energies

Energy Value Units
SCF Done: -923.239143681 Eh
Zero-point correction 0.296704 Eh
Thermal correction to Energy 0.317351 Eh
Thermal correction to Enthalpy 0.318295 Eh
Thermal correction to Gibbs Free Energy 0.243199 Eh
Sum of electronic and zero-point Energies -922.942440 Eh
Sum of electronic and thermal Energies -922.921793 Eh
Sum of electronic and thermal Enthalpies -922.920849 Eh
Sum of electronic and thermal Free Energies -922.995944 Eh

Spin

S^2

S**2 before annihilation = 0.7915

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5534 3.7626 1.3820 4.0464

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2514 -109.3347 -120.5736 2.6814 -10.3488 4.6609

JOB |

Energies

Energy Value Units
SCF Done: -924.256804015 Eh

Energy Value Units
HF -924.256804 Eh

Spin

S^2

S**2 before annihilation = 0.7903

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5251 3.7169 1.2554 3.9582

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8365 -109.9833 -121.8581 2.6086 -10.5826 5.1438

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