GENERAL INFO

Title: /100 100_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474101
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C3H11BIO3P
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: -1010.15892666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9551 0.7038 2.4018 6.4596

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4082 -76.6114 -80.5764 1.9072 2.1939 -0.1629

JOB |

Energies

Energy Value Units
SCF Done: -1010.15892666 Eh
Zero-point correction 0.154354 Eh
Thermal correction to Energy 0.167789 Eh
Thermal correction to Enthalpy 0.168733 Eh
Thermal correction to Gibbs Free Energy 0.111652 Eh
Sum of electronic and zero-point Energies -1010.004573 Eh
Sum of electronic and thermal Energies -1009.991138 Eh
Sum of electronic and thermal Enthalpies -1009.990193 Eh
Sum of electronic and thermal Free Energies -1010.047275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9550 0.7038 2.4018 6.4596

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4081 -76.6114 -80.5764 1.9072 2.1939 -0.1629

JOB |

Energies

Energy Value Units
SCF Done: -1010.74142626 Eh

Energy Value Units
HF -1010.7414263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9172 0.6914 2.2123 6.3550

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0041 -77.2473 -80.9843 1.6631 2.0128 -0.1950

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