GENERAL INFO

Title: /130 130_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476829
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C3H11BIP
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: -784.733795521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7887 -2.0785 0.0001 7.0997

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6526 -69.4631 -66.4066 0.3531 -0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -784.733795521 Eh
Zero-point correction 0.137316 Eh
Thermal correction to Energy 0.147320 Eh
Thermal correction to Enthalpy 0.148265 Eh
Thermal correction to Gibbs Free Energy 0.101118 Eh
Sum of electronic and zero-point Energies -784.596479 Eh
Sum of electronic and thermal Energies -784.586475 Eh
Sum of electronic and thermal Enthalpies -784.585531 Eh
Sum of electronic and thermal Free Energies -784.632678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7887 -2.0785 0.0001 7.0997

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6526 -69.4631 -66.4066 0.3531 -0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -785.026685504 Eh

Energy Value Units
HF -785.0266855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7481 -1.9716 0.0001 7.0303

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1433 -69.6953 -66.6820 0.0835 -0.0000 0.0001

Report data Creative Commons License
This HTML file Creative Commons License