GENERAL INFO

Title: /100 100_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474097
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H17BO5P
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: -1018.47944464 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1333 -1.1271 -1.5649 7.3894

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5950 -83.6606 -85.0024 -8.7782 -3.8675 -1.8873

JOB |

Energies

Energy Value Units
SCF Done: -1018.47944464 Eh
Zero-point correction 0.250596 Eh
Thermal correction to Energy 0.269716 Eh
Thermal correction to Enthalpy 0.270660 Eh
Thermal correction to Gibbs Free Energy 0.199681 Eh
Sum of electronic and zero-point Energies -1018.228849 Eh
Sum of electronic and thermal Energies -1018.209729 Eh
Sum of electronic and thermal Enthalpies -1018.208784 Eh
Sum of electronic and thermal Free Energies -1018.279764 Eh

Spin

S^2

S**2 before annihilation = 0.7582

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1333 -1.1271 -1.5649 7.3894

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5950 -83.6606 -85.0024 -8.7782 -3.8675 -1.8873

JOB |

Energies

Energy Value Units
SCF Done: -1019.39691115 Eh

Energy Value Units
HF -1019.3969111 Eh

Spin

S^2

S**2 before annihilation = 0.7579

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3325 -1.1869 -1.6378 7.6063

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7949 -84.2612 -85.8964 -8.6375 -4.1083 -1.8737

Report data Creative Commons License
This HTML file Creative Commons License