GENERAL INFO

Title: 3f_DvTE_init
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479947
Program: Gaussian 16 ES64L-G16RevC.01
Author: Hölter, Niklas
Formula: C27H23F6NO4
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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: -1996.69948472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6162 0.8548 1.0689 2.9526

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.9222 -193.2698 -215.6936 0.3965 -10.3613 -1.9674

JOB |

Energies

Energy Value Units
SCF Done: -1996.69948472 Eh
Zero-point correction 0.468355 Eh
Thermal correction to Energy 0.502112 Eh
Thermal correction to Enthalpy 0.503056 Eh
Thermal correction to Gibbs Free Energy 0.401197 Eh
Sum of electronic and zero-point Energies -1996.231130 Eh
Sum of electronic and thermal Energies -1996.197373 Eh
Sum of electronic and thermal Enthalpies -1996.196428 Eh
Sum of electronic and thermal Free Energies -1996.298287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6162 0.8548 1.0689 2.9526

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.9222 -193.2698 -215.6936 0.3965 -10.3613 -1.9674

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