GENERAL INFO

Title: 000055693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1117.02852952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3809 1.5121 -0.6911 1.7056

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3988 -134.6442 -142.8977 -8.0389 6.7693 -7.5345

JOB |

Energies

Energy Value Units
SCF Done: -1117.02847487 Eh
Zero-point correction 0.382347 Eh
Thermal correction to Energy 0.402895 Eh
Thermal correction to Enthalpy 0.403839 Eh
Thermal correction to Gibbs Free Energy 0.330300 Eh
Sum of electronic and zero-point Energies -1116.646128 Eh
Sum of electronic and thermal Energies -1116.625580 Eh
Sum of electronic and thermal Enthalpies -1116.624636 Eh
Sum of electronic and thermal Free Energies -1116.698175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1980 1.6935 -0.0098 1.7050

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3368 -136.6363 -147.2099 9.6446 3.1256 0.7414

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