GENERAL INFO

Title: /139 139_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477025
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C4H8BF3O2P
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: -972.649777885 Eh

Spin

S^2

S**2 before annihilation = 0.7523

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6533 -0.1754 -1.4301 1.5820

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1113 -65.6139 -73.6702 -5.8539 -3.6448 -0.3185

JOB |

Energies

Energy Value Units
SCF Done: -972.649777885 Eh
Zero-point correction 0.127270 Eh
Thermal correction to Energy 0.141680 Eh
Thermal correction to Enthalpy 0.142624 Eh
Thermal correction to Gibbs Free Energy 0.082547 Eh
Sum of electronic and zero-point Energies -972.522507 Eh
Sum of electronic and thermal Energies -972.508098 Eh
Sum of electronic and thermal Enthalpies -972.507154 Eh
Sum of electronic and thermal Free Energies -972.567231 Eh

Spin

S^2

S**2 before annihilation = 0.7523

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6533 -0.1754 -1.4301 1.5820

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1113 -65.6139 -73.6702 -5.8539 -3.6448 -0.3185

JOB |

Energies

Energy Value Units
SCF Done: -973.549161752 Eh

Energy Value Units
HF -973.5491618 Eh

Spin

S^2

S**2 before annihilation = 0.7527

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7346 -0.1831 -1.5250 1.7025

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0313 -65.7021 -73.7675 -5.9347 -3.8690 -0.4268

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