GENERAL INFO

Title: /124 124_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476702
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H13BIN
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: -575.515477306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1717 -1.8889 -1.3000 6.5839

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8380 -69.5169 -73.1566 -3.3269 0.6185 -0.4136

JOB |

Energies

Energy Value Units
SCF Done: -575.515477306 Eh
Zero-point correction 0.185956 Eh
Thermal correction to Energy 0.194984 Eh
Thermal correction to Enthalpy 0.195928 Eh
Thermal correction to Gibbs Free Energy 0.150855 Eh
Sum of electronic and zero-point Energies -575.329521 Eh
Sum of electronic and thermal Energies -575.320494 Eh
Sum of electronic and thermal Enthalpies -575.319550 Eh
Sum of electronic and thermal Free Energies -575.364623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1717 -1.8889 -1.3000 6.5839

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8380 -69.5169 -73.1566 -3.3269 0.6185 -0.4136

JOB |

Energies

Energy Value Units
SCF Done: -575.823040525 Eh

Energy Value Units
HF -575.8230405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1416 -1.7476 -1.1778 6.4931

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7925 -70.0702 -73.5963 -3.2565 0.4170 -0.3723

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