GENERAL INFO

Title: 000035918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -1001.63492855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8285 -0.0355 -0.8652 1.1984

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4668 -122.9615 -124.7662 0.2726 4.2786 -0.1486

JOB |

Energies

Energy Value Units
SCF Done: -1001.63486593 Eh
Zero-point correction 0.339194 Eh
Thermal correction to Energy 0.359871 Eh
Thermal correction to Enthalpy 0.360816 Eh
Thermal correction to Gibbs Free Energy 0.288446 Eh
Sum of electronic and zero-point Energies -1001.295672 Eh
Sum of electronic and thermal Energies -1001.274995 Eh
Sum of electronic and thermal Enthalpies -1001.274050 Eh
Sum of electronic and thermal Free Energies -1001.346420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8243 -0.0586 0.8675 1.1981

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4904 -122.9344 -124.8119 0.2702 -4.2967 -0.0486

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