GENERAL INFO

Title: /118 118_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476560
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H16BF9O7P
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: -2218.14058635 Eh

Spin

S^2

S**2 before annihilation = 0.7601

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9454 -0.1107 0.5544 2.9992

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8226 -174.8939 -167.7317 -3.6691 -3.5211 -2.7919

JOB |

Energies

Energy Value Units
SCF Done: -2218.14058635 Eh
Zero-point correction 0.303157 Eh
Thermal correction to Energy 0.335936 Eh
Thermal correction to Enthalpy 0.336880 Eh
Thermal correction to Gibbs Free Energy 0.232288 Eh
Sum of electronic and zero-point Energies -2217.837430 Eh
Sum of electronic and thermal Energies -2217.804651 Eh
Sum of electronic and thermal Enthalpies -2217.803706 Eh
Sum of electronic and thermal Free Energies -2217.908298 Eh

Spin

S^2

S**2 before annihilation = 0.7601

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9454 -0.1107 0.5544 2.9992

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8226 -174.8940 -167.7316 -3.6691 -3.5211 -2.7919

JOB |

Energies

Energy Value Units
SCF Done: -2220.48601981 Eh

Energy Value Units
HF -2220.4860198 Eh

Spin

S^2

S**2 before annihilation = 0.7598

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1609 -0.1306 0.6536 3.2304

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4328 -176.8998 -168.2846 -3.2391 -4.0800 -2.9577

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