GENERAL INFO

Title: 000195536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 F 1 N 1 O 2
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: -1002.83521250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5029 1.9965 -1.4188 3.5019

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8969 -126.0326 -124.3329 -5.8546 2.0340 7.9925

JOB |

Energies

Energy Value Units
SCF Done: -1002.83522639 Eh
Zero-point correction 0.362228 Eh
Thermal correction to Energy 0.383102 Eh
Thermal correction to Enthalpy 0.384046 Eh
Thermal correction to Gibbs Free Energy 0.311113 Eh
Sum of electronic and zero-point Energies -1002.472998 Eh
Sum of electronic and thermal Energies -1002.452124 Eh
Sum of electronic and thermal Enthalpies -1002.451180 Eh
Sum of electronic and thermal Free Energies -1002.524113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4515 -2.0423 1.4433 3.5020

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3821 -126.7617 -123.5800 6.2966 -0.4786 7.6309

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