GENERAL INFO

Title: 000176748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 F 3 N 3 O 1
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: -1040.36579811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0037 3.9948 2.3041 4.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9377 -122.0262 -117.1949 10.0966 7.8954 3.4760

JOB |

Energies

Energy Value Units
SCF Done: -1040.36580288 Eh
Zero-point correction 0.233272 Eh
Thermal correction to Energy 0.251720 Eh
Thermal correction to Enthalpy 0.252664 Eh
Thermal correction to Gibbs Free Energy 0.184038 Eh
Sum of electronic and zero-point Energies -1040.132530 Eh
Sum of electronic and thermal Energies -1040.114083 Eh
Sum of electronic and thermal Enthalpies -1040.113139 Eh
Sum of electronic and thermal Free Energies -1040.181765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0978 -4.1524 2.0037 4.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5652 -119.4183 -117.5306 10.6071 -7.7349 -4.4080

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