GENERAL INFO

Title: 000174709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 F 3 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: -1008.53449594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2877 -0.1959 -0.7341 1.4951

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9186 -98.4759 -117.8694 -7.5895 -0.1181 -2.3870

JOB |

Energies

Energy Value Units
SCF Done: -1008.53450466 Eh
Zero-point correction 0.270208 Eh
Thermal correction to Energy 0.290085 Eh
Thermal correction to Enthalpy 0.291029 Eh
Thermal correction to Gibbs Free Energy 0.217431 Eh
Sum of electronic and zero-point Energies -1008.264297 Eh
Sum of electronic and thermal Energies -1008.244420 Eh
Sum of electronic and thermal Enthalpies -1008.243476 Eh
Sum of electronic and thermal Free Energies -1008.317073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3107 -0.0942 0.7131 1.4951

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3935 -97.4795 -117.9681 5.8321 -0.2123 1.6465

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