GENERAL INFO

Title: /B3LYP 5_C3H5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478995
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C3H5B12Br11O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -28807.9202204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9802 0.6971 -0.4561 1.2864

Quadrupole moment

XX YY ZZ XY XZ YZ
-361.3258 -357.7135 -358.6517 2.0260 -0.3065 2.2055

JOB |

Energies

Energy Value Units
SCF Done: -28807.9202204 Eh
Zero-point correction 0.142294 Eh
Thermal correction to Energy 0.174292 Eh
Thermal correction to Enthalpy 0.175236 Eh
Thermal correction to Gibbs Free Energy 0.073819 Eh
Sum of electronic and zero-point Energies -28807.777926 Eh
Sum of electronic and thermal Energies -28807.745928 Eh
Sum of electronic and thermal Enthalpies -28807.744984 Eh
Sum of electronic and thermal Free Energies -28807.846401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9802 0.6971 -0.4561 1.2864

Quadrupole moment

XX YY ZZ XY XZ YZ
-361.3258 -357.7135 -358.6517 2.0260 -0.3065 2.2055

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