GENERAL INFO

Title: /121 121_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476628
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C19H25BO5P
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: -1480.12718924 Eh

Spin

S^2

S**2 before annihilation = 0.7583

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6481 -5.1398 0.4818 7.6518

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5181 -154.8444 -151.9783 -9.2507 8.8204 4.4123

JOB |

Energies

Energy Value Units
SCF Done: -1480.12718924 Eh
Zero-point correction 0.417889 Eh
Thermal correction to Energy 0.445883 Eh
Thermal correction to Enthalpy 0.446827 Eh
Thermal correction to Gibbs Free Energy 0.357613 Eh
Sum of electronic and zero-point Energies -1479.709301 Eh
Sum of electronic and thermal Energies -1479.681307 Eh
Sum of electronic and thermal Enthalpies -1479.680362 Eh
Sum of electronic and thermal Free Energies -1479.769576 Eh

Spin

S^2

S**2 before annihilation = 0.7583

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6481 -5.1398 0.4818 7.6518

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5181 -154.8444 -151.9783 -9.2507 8.8205 4.4123

JOB |

Energies

Energy Value Units
SCF Done: -1481.52050016 Eh

Energy Value Units
HF -1481.5205002 Eh

Spin

S^2

S**2 before annihilation = 0.7581

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6889 -5.1991 0.4840 7.7219

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8594 -155.6700 -153.0775 -10.0702 8.9193 4.6645

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