GENERAL INFO

Title: /92 92_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476018
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C3H11BIN
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: -498.159831379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7263 -2.0793 0.0019 7.0403

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9335 -62.4304 -59.7621 -0.4425 0.0004 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -498.159831379 Eh
Zero-point correction 0.148220 Eh
Thermal correction to Energy 0.156229 Eh
Thermal correction to Enthalpy 0.157173 Eh
Thermal correction to Gibbs Free Energy 0.114818 Eh
Sum of electronic and zero-point Energies -498.011611 Eh
Sum of electronic and thermal Energies -498.003602 Eh
Sum of electronic and thermal Enthalpies -498.002658 Eh
Sum of electronic and thermal Free Energies -498.045013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7263 -2.0793 0.0019 7.0403

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9335 -62.4304 -59.7621 -0.4425 0.0004 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -498.389366804 Eh

Energy Value Units
HF -498.3893668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5796 -1.9060 0.0018 6.8501

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8954 -62.7936 -60.2643 -0.5976 0.0007 0.0033

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