GENERAL INFO

Title: /139 139_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477031
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H10BF3O4P
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: -1162.23856781 Eh

Spin

S^2

S**2 before annihilation = 0.7585

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8695 1.3523 0.0284 3.1723

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8017 -70.3952 -92.5359 -1.2076 1.1054 1.3420

JOB |

Energies

Energy Value Units
SCF Done: -1162.23856781 Eh
Zero-point correction 0.162954 Eh
Thermal correction to Energy 0.180827 Eh
Thermal correction to Enthalpy 0.181771 Eh
Thermal correction to Gibbs Free Energy 0.114364 Eh
Sum of electronic and zero-point Energies -1162.075614 Eh
Sum of electronic and thermal Energies -1162.057741 Eh
Sum of electronic and thermal Enthalpies -1162.056797 Eh
Sum of electronic and thermal Free Energies -1162.124204 Eh

Spin

S^2

S**2 before annihilation = 0.7585

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8695 1.3523 0.0284 3.1723

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8017 -70.3952 -92.5359 -1.2076 1.1054 1.3420

JOB |

Energies

Energy Value Units
SCF Done: -1163.35474361 Eh

Energy Value Units
HF -1163.3547436 Eh

Spin

S^2

S**2 before annihilation = 0.7585

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0328 1.3298 0.1957 3.3174

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6817 -71.2749 -92.7140 -1.0878 1.3435 1.0517

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