GENERAL INFO

Title: 000197339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 24 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: -1416.89868362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8781 -6.5940 0.4779 11.0694

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.9148 -183.3461 -176.8084 -10.7032 4.5106 4.0068

JOB |

Energies

Energy Value Units
SCF Done: -1416.89864461 Eh
Zero-point correction 0.434403 Eh
Thermal correction to Energy 0.462224 Eh
Thermal correction to Enthalpy 0.463169 Eh
Thermal correction to Gibbs Free Energy 0.374024 Eh
Sum of electronic and zero-point Energies -1416.464242 Eh
Sum of electronic and thermal Energies -1416.436420 Eh
Sum of electronic and thermal Enthalpies -1416.435476 Eh
Sum of electronic and thermal Free Energies -1416.524621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0236 6.3156 -1.1075 11.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3881 -184.7026 -175.5009 -11.6392 -1.2185 -1.4919

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