GENERAL INFO

Title: /31 31_I_p
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474585
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H9BIN
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: -725.362765722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4809 1.5488 -1.0052 8.6796

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8932 -75.6932 -97.0630 -1.0655 3.1358 -2.3273

JOB |

Energies

Energy Value Units
SCF Done: -725.362765722 Eh
Zero-point correction 0.163352 Eh
Thermal correction to Energy 0.173036 Eh
Thermal correction to Enthalpy 0.173980 Eh
Thermal correction to Gibbs Free Energy 0.125885 Eh
Sum of electronic and zero-point Energies -725.199414 Eh
Sum of electronic and thermal Energies -725.189730 Eh
Sum of electronic and thermal Enthalpies -725.188786 Eh
Sum of electronic and thermal Free Energies -725.236881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4809 1.5488 -1.0052 8.6796

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8932 -75.6932 -97.0630 -1.0655 3.1358 -2.3273

JOB |

Energies

Energy Value Units
SCF Done: -725.824058403 Eh

Energy Value Units
HF -725.8240584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3677 1.5767 -0.8729 8.5595

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2784 -75.9533 -97.4739 -0.9546 3.6080 -2.3484

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