GENERAL INFO

Title: /89 89_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475926
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H23BNO2
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: -624.235415248 Eh

Spin

S^2

S**2 before annihilation = 0.7528

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9876 -4.3527 1.2552 4.6365

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2299 -92.4322 -95.9520 -6.2569 7.8683 7.9405

JOB |

Energies

Energy Value Units
SCF Done: -624.235415248 Eh
Zero-point correction 0.328614 Eh
Thermal correction to Energy 0.347187 Eh
Thermal correction to Enthalpy 0.348131 Eh
Thermal correction to Gibbs Free Energy 0.278341 Eh
Sum of electronic and zero-point Energies -623.906801 Eh
Sum of electronic and thermal Energies -623.888228 Eh
Sum of electronic and thermal Enthalpies -623.887284 Eh
Sum of electronic and thermal Free Energies -623.957074 Eh

Spin

S^2

S**2 before annihilation = 0.7528

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9876 -4.3527 1.2552 4.6364

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2299 -92.4322 -95.9520 -6.2569 7.8683 7.9405

JOB |

Energies

Energy Value Units
SCF Done: -624.927284796 Eh

Energy Value Units
HF -624.9272848 Eh

Spin

S^2

S**2 before annihilation = 0.7529

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0769 -4.3586 1.1093 4.6247

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1459 -93.2041 -96.6770 -6.0149 8.1398 7.7027

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