GENERAL INFO

Title: 3e_DvTE_init
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479946
Program: Gaussian 16 ES64L-G16RevC.01
Author: Hölter, Niklas
Formula: C26H24F3NO4
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: -1659.76142896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0443 -1.7833 1.0172 2.0535

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3624 -170.2669 -197.4938 -6.1503 10.3829 0.0292

JOB |

Energies

Energy Value Units
SCF Done: -1659.76142896 Eh
Zero-point correction 0.463284 Eh
Thermal correction to Energy 0.493331 Eh
Thermal correction to Enthalpy 0.494276 Eh
Thermal correction to Gibbs Free Energy 0.402427 Eh
Sum of electronic and zero-point Energies -1659.298145 Eh
Sum of electronic and thermal Energies -1659.268098 Eh
Sum of electronic and thermal Enthalpies -1659.267153 Eh
Sum of electronic and thermal Free Energies -1659.359002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0443 -1.7833 1.0172 2.0535

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3624 -170.2669 -197.4938 -6.1503 10.3829 0.0292

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