GENERAL INFO

Title: /124 124_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476697
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H21BNO4
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: -773.379609590 Eh

Spin

S^2

S**2 before annihilation = 0.7599

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5790 -2.0140 1.3160 3.5269

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4537 -98.1842 -96.2216 -0.1365 -9.6953 -0.1418

JOB |

Energies

Energy Value Units
SCF Done: -773.379609590 Eh
Zero-point correction 0.317105 Eh
Thermal correction to Energy 0.336438 Eh
Thermal correction to Enthalpy 0.337382 Eh
Thermal correction to Gibbs Free Energy 0.265988 Eh
Sum of electronic and zero-point Energies -773.062504 Eh
Sum of electronic and thermal Energies -773.043172 Eh
Sum of electronic and thermal Enthalpies -773.042227 Eh
Sum of electronic and thermal Free Energies -773.113622 Eh

Spin

S^2

S**2 before annihilation = 0.7599

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5790 -2.0140 1.3160 3.5269

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4537 -98.1842 -96.2216 -0.1365 -9.6953 -0.1418

JOB |

Energies

Energy Value Units
SCF Done: -774.243997543 Eh

Energy Value Units
HF -774.2439975 Eh

Spin

S^2

S**2 before annihilation = 0.7595

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6141 -1.9373 1.4331 3.5553

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5255 -99.7432 -97.1072 0.1983 -9.9138 0.0560

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