GENERAL INFO

Title: /125 125_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476718
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: -661.187321027 Eh

Spin

S^2

S**2 before annihilation = 0.7569

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0498 -0.2289 -0.5350 5.0832

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1115 -92.0671 -94.4934 0.4406 -5.0029 1.5468

JOB |

Energies

Energy Value Units
SCF Done: -661.187321027 Eh
Zero-point correction 0.319653 Eh
Thermal correction to Energy 0.335013 Eh
Thermal correction to Enthalpy 0.335957 Eh
Thermal correction to Gibbs Free Energy 0.275762 Eh
Sum of electronic and zero-point Energies -660.867668 Eh
Sum of electronic and thermal Energies -660.852308 Eh
Sum of electronic and thermal Enthalpies -660.851364 Eh
Sum of electronic and thermal Free Energies -660.911559 Eh

Spin

S^2

S**2 before annihilation = 0.7569

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0498 -0.2289 -0.5350 5.0832

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1115 -92.0671 -94.4934 0.4406 -5.0029 1.5468

JOB |

Energies

Energy Value Units
SCF Done: -661.909139710 Eh

Energy Value Units
HF -661.9091397 Eh

Spin

S^2

S**2 before annihilation = 0.7568

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1508 -0.3379 -0.3840 5.1761

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6842 -92.4627 -95.0773 0.7122 -5.2874 1.4394

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