GENERAL INFO

Title: /130 130_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476822
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H19BO4P
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: -982.606224671 Eh

Spin

S^2

S**2 before annihilation = 0.7533

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4251 3.4148 -4.2404 5.4610

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5847 -97.9646 -92.7145 -2.5470 -0.4976 9.4861

JOB |

Energies

Energy Value Units
SCF Done: -982.606224671 Eh
Zero-point correction 0.269612 Eh
Thermal correction to Energy 0.290270 Eh
Thermal correction to Enthalpy 0.291214 Eh
Thermal correction to Gibbs Free Energy 0.218391 Eh
Sum of electronic and zero-point Energies -982.336613 Eh
Sum of electronic and thermal Energies -982.315955 Eh
Sum of electronic and thermal Enthalpies -982.315011 Eh
Sum of electronic and thermal Free Energies -982.387833 Eh

Spin

S^2

S**2 before annihilation = 0.7533

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4251 3.4148 -4.2404 5.4610

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5847 -97.9646 -92.7145 -2.5470 -0.4976 9.4861

JOB |

Energies

Energy Value Units
SCF Done: -983.456577181 Eh

Energy Value Units
HF -983.4565772 Eh

Spin

S^2

S**2 before annihilation = 0.7535

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4951 3.4494 -4.1001 5.3809

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3128 -99.3814 -93.2365 -2.6485 -0.6528 9.4474

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