GENERAL INFO

Title: /14 14_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474188
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H7BIN3O
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: -870.623126412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3482 -3.0050 0.0004 8.8725

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2378 -105.9880 -95.6951 -10.6601 0.0020 0.0060

JOB |

Energies

Energy Value Units
SCF Done: -870.623126412 Eh
Zero-point correction 0.150898 Eh
Thermal correction to Energy 0.162677 Eh
Thermal correction to Enthalpy 0.163621 Eh
Thermal correction to Gibbs Free Energy 0.110422 Eh
Sum of electronic and zero-point Energies -870.472229 Eh
Sum of electronic and thermal Energies -870.460449 Eh
Sum of electronic and thermal Enthalpies -870.459505 Eh
Sum of electronic and thermal Free Energies -870.512705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3482 -3.0050 0.0004 8.8725

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2378 -105.9880 -95.6951 -10.6601 0.0020 0.0060

JOB |

Energies

Energy Value Units
SCF Done: -871.255161379 Eh

Energy Value Units
HF -871.2551614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3977 -3.0054 0.0003 8.9193

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9643 -107.1564 -95.6821 -11.0420 0.0020 0.0064

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