GENERAL INFO

Title: /91 91_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475987
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C4H11BNO2
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: -388.670982962 Eh

Spin

S^2

S**2 before annihilation = 0.7581

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8652 4.2504 -2.1663 8.3600

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.8641 -47.6002 -52.2165 2.4810 -2.0502 1.8951

JOB |

Energies

Energy Value Units
SCF Done: -388.670982962 Eh
Zero-point correction 0.159258 Eh
Thermal correction to Energy 0.169501 Eh
Thermal correction to Enthalpy 0.170445 Eh
Thermal correction to Gibbs Free Energy 0.122535 Eh
Sum of electronic and zero-point Energies -388.511725 Eh
Sum of electronic and thermal Energies -388.501482 Eh
Sum of electronic and thermal Enthalpies -388.500538 Eh
Sum of electronic and thermal Free Energies -388.548448 Eh

Spin

S^2

S**2 before annihilation = 0.7581

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8652 4.2504 -2.1663 8.3600

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.8641 -47.6002 -52.2165 2.4810 -2.0502 1.8951

JOB |

Energies

Energy Value Units
SCF Done: -389.112318315 Eh

Energy Value Units
HF -389.1123183 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9199 4.1360 -2.1701 8.3487

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.9120 -48.1490 -52.7473 1.9034 -1.8645 1.9422

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