GENERAL INFO

Title: /121 121_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476632
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H19BIO3P
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1471.80153656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2565 1.7557 5.4672 5.8780

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3425 -140.1788 -149.0580 -4.1379 -0.3019 4.3981

JOB |

Energies

Energy Value Units
SCF Done: -1471.80153656 Eh
Zero-point correction 0.321220 Eh
Thermal correction to Energy 0.343899 Eh
Thermal correction to Enthalpy 0.344843 Eh
Thermal correction to Gibbs Free Energy 0.267088 Eh
Sum of electronic and zero-point Energies -1471.480316 Eh
Sum of electronic and thermal Energies -1471.457638 Eh
Sum of electronic and thermal Enthalpies -1471.456694 Eh
Sum of electronic and thermal Free Energies -1471.534448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2565 1.7557 5.4672 5.8780

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3426 -140.1788 -149.0580 -4.1379 -0.3019 4.3981

JOB |

Energies

Energy Value Units
SCF Done: -1472.86203718 Eh

Energy Value Units
HF -1472.8620372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2726 1.6140 5.4082 5.7856

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8994 -141.3925 -150.1252 -4.0153 -0.0454 4.9100

Report data Creative Commons License
This HTML file Creative Commons License