GENERAL INFO

Title: 000176160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 F 4 N 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1110.82551790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0948 -5.9355 -0.0354 6.6940

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2573 -126.3478 -127.3962 -4.4446 7.4988 -5.9528

JOB |

Energies

Energy Value Units
SCF Done: -1110.82552280 Eh
Zero-point correction 0.299240 Eh
Thermal correction to Energy 0.320320 Eh
Thermal correction to Enthalpy 0.321265 Eh
Thermal correction to Gibbs Free Energy 0.248268 Eh
Sum of electronic and zero-point Energies -1110.526283 Eh
Sum of electronic and thermal Energies -1110.505202 Eh
Sum of electronic and thermal Enthalpies -1110.504258 Eh
Sum of electronic and thermal Free Energies -1110.577255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1991 5.8801 -0.0033 6.6940

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6845 -125.9784 -127.5583 -4.9872 -7.2710 6.0741

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