GENERAL INFO

Title: /16 16_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474225
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H17BNO5
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: -1036.47222656 Eh

Spin

S^2

S**2 before annihilation = 0.7962

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3085 3.3543 0.3030 9.8991

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8322 -132.0361 -118.5297 -11.8964 -0.3053 4.2874

JOB |

Energies

Energy Value Units
SCF Done: -1036.47222656 Eh
Zero-point correction 0.308344 Eh
Thermal correction to Energy 0.330329 Eh
Thermal correction to Enthalpy 0.331274 Eh
Thermal correction to Gibbs Free Energy 0.253262 Eh
Sum of electronic and zero-point Energies -1036.163883 Eh
Sum of electronic and thermal Energies -1036.141897 Eh
Sum of electronic and thermal Enthalpies -1036.140953 Eh
Sum of electronic and thermal Free Energies -1036.218965 Eh

Spin

S^2

S**2 before annihilation = 0.7962

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3085 3.3543 0.3030 9.8991

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8322 -132.0361 -118.5297 -11.8964 -0.3053 4.2874

JOB |

Energies

Energy Value Units
SCF Done: -1037.62047319 Eh

Energy Value Units
HF -1037.6204732 Eh

Spin

S^2

S**2 before annihilation = 0.7913

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5903 3.4198 0.3957 10.1895

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0354 -133.7396 -118.9252 -12.9219 -0.6711 4.5975

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