GENERAL INFO

Title: /91 91_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475984
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H13BNO4
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: -578.218723796 Eh

Spin

S^2

S**2 before annihilation = 0.7528

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6766 -1.0819 5.4113 6.6310

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5532 -67.7299 -68.5404 1.1536 11.9248 -4.2645

JOB |

Energies

Energy Value Units
SCF Done: -578.218723796 Eh
Zero-point correction 0.195497 Eh
Thermal correction to Energy 0.210279 Eh
Thermal correction to Enthalpy 0.211223 Eh
Thermal correction to Gibbs Free Energy 0.152063 Eh
Sum of electronic and zero-point Energies -578.023227 Eh
Sum of electronic and thermal Energies -578.008445 Eh
Sum of electronic and thermal Enthalpies -578.007501 Eh
Sum of electronic and thermal Free Energies -578.066661 Eh

Spin

S^2

S**2 before annihilation = 0.7528

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6766 -1.0819 5.4113 6.6310

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5532 -67.7299 -68.5404 1.1536 11.9248 -4.2645

JOB |

Energies

Energy Value Units
SCF Done: -578.879900045 Eh

Energy Value Units
HF -578.8799 Eh

Spin

S^2

S**2 before annihilation = 0.7530

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7054 -1.0564 5.1568 6.4373

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3863 -69.0681 -69.0848 0.6876 11.8104 -4.0118

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