GENERAL INFO

Title: /100 100_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474094
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H19BO7P
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: -1208.04395588 Eh

Spin

S^2

S**2 before annihilation = 0.7525

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2504 -1.8613 -1.6693 2.5127

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1971 -112.0966 -109.8455 -1.9602 -9.1203 3.0716

JOB |

Energies

Energy Value Units
SCF Done: -1208.04395588 Eh
Zero-point correction 0.287136 Eh
Thermal correction to Energy 0.310990 Eh
Thermal correction to Enthalpy 0.311934 Eh
Thermal correction to Gibbs Free Energy 0.230597 Eh
Sum of electronic and zero-point Energies -1207.756820 Eh
Sum of electronic and thermal Energies -1207.732966 Eh
Sum of electronic and thermal Enthalpies -1207.732022 Eh
Sum of electronic and thermal Free Energies -1207.813359 Eh

Spin

S^2

S**2 before annihilation = 0.7525

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2504 -1.8613 -1.6693 2.5127

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1971 -112.0966 -109.8455 -1.9603 -9.1203 3.0716

JOB |

Energies

Energy Value Units
SCF Done: -1209.18095995 Eh

Energy Value Units
HF -1209.1809599 Eh

Spin

S^2

S**2 before annihilation = 0.7528

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1589 -1.7188 -1.6054 2.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7179 -113.6569 -110.2242 -1.7719 -8.8023 3.1984

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