GENERAL INFO

Title: /94 94_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476045
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H21BNO2
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: -661.175347830 Eh

Spin

S^2

S**2 before annihilation = 0.7575

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2182 -1.0252 -2.3881 3.4167

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9745 -103.2533 -93.0802 5.6573 -7.6424 4.6004

JOB |

Energies

Energy Value Units
SCF Done: -661.175347830 Eh
Zero-point correction 0.320114 Eh
Thermal correction to Energy 0.334734 Eh
Thermal correction to Enthalpy 0.335678 Eh
Thermal correction to Gibbs Free Energy 0.277826 Eh
Sum of electronic and zero-point Energies -660.855234 Eh
Sum of electronic and thermal Energies -660.840614 Eh
Sum of electronic and thermal Enthalpies -660.839670 Eh
Sum of electronic and thermal Free Energies -660.897522 Eh

Spin

S^2

S**2 before annihilation = 0.7575

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2182 -1.0252 -2.3881 3.4167

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9745 -103.2533 -93.0802 5.6573 -7.6424 4.6004

JOB |

Energies

Energy Value Units
SCF Done: -661.895732793 Eh

Energy Value Units
HF -661.8957328 Eh

Spin

S^2

S**2 before annihilation = 0.7572

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2940 -0.9453 -2.3543 3.4204

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7303 -103.2655 -93.6860 5.8065 -7.5559 4.6396

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