GENERAL INFO

Title: 000054838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 F 1 N 3 O 3
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: -1301.55364018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5146 0.9066 2.1603 5.9916

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.7306 -156.3247 -173.3649 8.7363 -33.4547 -14.7213

JOB |

Energies

Energy Value Units
SCF Done: -1301.55364403 Eh
Zero-point correction 0.394679 Eh
Thermal correction to Energy 0.419891 Eh
Thermal correction to Enthalpy 0.420835 Eh
Thermal correction to Gibbs Free Energy 0.337096 Eh
Sum of electronic and zero-point Energies -1301.158965 Eh
Sum of electronic and thermal Energies -1301.133753 Eh
Sum of electronic and thermal Enthalpies -1301.132809 Eh
Sum of electronic and thermal Free Energies -1301.216548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5123 0.0745 2.3466 5.9915

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.9659 -149.3864 -181.4739 23.5602 -26.9726 -2.5233

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