GENERAL INFO

Title: 000179331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 F 1 N 1 O 4
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: -1230.46863024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7442 -0.0625 -1.2661 1.4699

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3420 -157.4914 -160.6731 0.3004 -2.9706 3.2115

JOB |

Energies

Energy Value Units
SCF Done: -1230.46861716 Eh
Zero-point correction 0.402546 Eh
Thermal correction to Energy 0.428955 Eh
Thermal correction to Enthalpy 0.429899 Eh
Thermal correction to Gibbs Free Energy 0.343054 Eh
Sum of electronic and zero-point Energies -1230.066071 Eh
Sum of electronic and thermal Energies -1230.039662 Eh
Sum of electronic and thermal Enthalpies -1230.038718 Eh
Sum of electronic and thermal Free Energies -1230.125563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7028 -0.1388 -1.2832 1.4696

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8299 -157.0672 -160.0103 0.6991 -5.1558 3.0274

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