GENERAL INFO

Title: IM1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/293559
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C33H10BF17
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2982.42649547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.9617 6.0628 -5.9068 17.1902

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.2260 -260.1981 -277.0967 6.1040 13.1059 -8.0333

JOB |

Energies

Energy Value Units
SCF Done: -2982.42649547 Eh
Zero-point correction 0.365433 Eh
Thermal correction to Energy 0.408938 Eh
Thermal correction to Enthalpy 0.409882 Eh
Thermal correction to Gibbs Free Energy 0.287176 Eh
Sum of electronic and zero-point Energies -2982.061062 Eh
Sum of electronic and thermal Energies -2982.017558 Eh
Sum of electronic and thermal Enthalpies -2982.016614 Eh
Sum of electronic and thermal Free Energies -2982.139319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.9617 6.0628 -5.9068 17.1902

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.2259 -260.1981 -277.0967 6.1040 13.1059 -8.0333

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