GENERAL INFO

Title: /125 125_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476719
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: -661.123140822 Eh

Spin

S^2

S**2 before annihilation = 0.7532

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0297 -1.8623 1.8547 2.8228

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4199 -84.6273 -98.0703 1.5122 -7.5417 3.1688

JOB |

Energies

Energy Value Units
SCF Done: -661.123140822 Eh
Zero-point correction 0.316717 Eh
Thermal correction to Energy 0.333544 Eh
Thermal correction to Enthalpy 0.334488 Eh
Thermal correction to Gibbs Free Energy 0.269712 Eh
Sum of electronic and zero-point Energies -660.806423 Eh
Sum of electronic and thermal Energies -660.789597 Eh
Sum of electronic and thermal Enthalpies -660.788653 Eh
Sum of electronic and thermal Free Energies -660.853429 Eh

Spin

S^2

S**2 before annihilation = 0.7532

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0296 -1.8623 1.8547 2.8228

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4200 -84.6273 -98.0703 1.5122 -7.5417 3.1688

JOB |

Energies

Energy Value Units
SCF Done: -661.848096579 Eh

Energy Value Units
HF -661.8480966 Eh

Spin

S^2

S**2 before annihilation = 0.7533

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9867 -1.8473 1.6985 2.6965

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1557 -85.1785 -98.7310 1.3280 -7.9687 2.8254

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