GENERAL INFO

Title: /121 121_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476625
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C20H27BO7P
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: -1669.70367646 Eh

Spin

S^2

S**2 before annihilation = 0.7728

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5033 -0.4033 0.4420 2.5739

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5847 -166.4246 -180.9834 -7.0828 13.2569 5.1920

JOB |

Energies

Energy Value Units
SCF Done: -1669.70367646 Eh
Zero-point correction 0.456140 Eh
Thermal correction to Energy 0.488691 Eh
Thermal correction to Enthalpy 0.489635 Eh
Thermal correction to Gibbs Free Energy 0.388132 Eh
Sum of electronic and zero-point Energies -1669.247537 Eh
Sum of electronic and thermal Energies -1669.214985 Eh
Sum of electronic and thermal Enthalpies -1669.214041 Eh
Sum of electronic and thermal Free Energies -1669.315544 Eh

Spin

S^2

S**2 before annihilation = 0.7728

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5033 -0.4033 0.4420 2.5739

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5847 -166.4246 -180.9834 -7.0828 13.2569 5.1919

JOB |

Energies

Energy Value Units
SCF Done: -1671.31874256 Eh

Energy Value Units
HF -1671.3187426 Eh

Spin

S^2

S**2 before annihilation = 0.7719

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5370 -0.2371 0.1394 2.5519

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6075 -167.5552 -182.3176 -7.1610 13.8099 5.9604

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