GENERAL INFO

Title: /94 94_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476046
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: -661.106249698 Eh

Spin

S^2

S**2 before annihilation = 0.7529

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4060 -3.1490 0.2134 3.9687

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8504 -107.7845 -92.4469 9.5214 -1.9216 3.0339

JOB |

Energies

Energy Value Units
SCF Done: -661.106249698 Eh
Zero-point correction 0.316283 Eh
Thermal correction to Energy 0.332986 Eh
Thermal correction to Enthalpy 0.333930 Eh
Thermal correction to Gibbs Free Energy 0.268359 Eh
Sum of electronic and zero-point Energies -660.789967 Eh
Sum of electronic and thermal Energies -660.773264 Eh
Sum of electronic and thermal Enthalpies -660.772320 Eh
Sum of electronic and thermal Free Energies -660.837891 Eh

Spin

S^2

S**2 before annihilation = 0.7529

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4060 -3.1490 0.2134 3.9687

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8504 -107.7845 -92.4469 9.5214 -1.9216 3.0339

JOB |

Energies

Energy Value Units
SCF Done: -661.829790339 Eh

Energy Value Units
HF -661.8297903 Eh

Spin

S^2

S**2 before annihilation = 0.7531

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3568 -3.1605 0.2247 3.9489

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9990 -107.7942 -93.1577 9.5969 -1.8661 3.0578

Report data Creative Commons License
This HTML file Creative Commons License