GENERAL INFO

Title: /93 93_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476023
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C23H25BO4P
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: -1557.20350375 Eh

Spin

S^2

S**2 before annihilation = 0.7533

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3993 -1.3368 4.4326 6.3867

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1024 -164.8453 -174.1564 7.6377 -3.2680 1.0718

JOB |

Energies

Energy Value Units
SCF Done: -1557.20350375 Eh
Zero-point correction 0.433170 Eh
Thermal correction to Energy 0.462150 Eh
Thermal correction to Enthalpy 0.463094 Eh
Thermal correction to Gibbs Free Energy 0.369574 Eh
Sum of electronic and zero-point Energies -1556.770333 Eh
Sum of electronic and thermal Energies -1556.741354 Eh
Sum of electronic and thermal Enthalpies -1556.740410 Eh
Sum of electronic and thermal Free Energies -1556.833930 Eh

Spin

S^2

S**2 before annihilation = 0.7533

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3993 -1.3368 4.4326 6.3867

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1024 -164.8453 -174.1564 7.6377 -3.2680 1.0718

JOB |

Energies

Energy Value Units
SCF Done: -1558.64893609 Eh

Energy Value Units
HF -1558.6489361 Eh

Spin

S^2

S**2 before annihilation = 0.7535

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5782 -1.4613 4.2357 6.4060

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.1915 -165.9620 -174.4427 7.6726 -3.1713 1.0453

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