GENERAL INFO

Title: 000130181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 F 1 N 2 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: -1014.37594680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0097 -0.5169 -1.2426 5.1873

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0955 -103.9253 -131.6599 1.5684 -0.3090 -1.8762

JOB |

Energies

Energy Value Units
SCF Done: -1014.37590453 Eh
Zero-point correction 0.275750 Eh
Thermal correction to Energy 0.295461 Eh
Thermal correction to Enthalpy 0.296406 Eh
Thermal correction to Gibbs Free Energy 0.222838 Eh
Sum of electronic and zero-point Energies -1014.100155 Eh
Sum of electronic and thermal Energies -1014.080443 Eh
Sum of electronic and thermal Enthalpies -1014.079499 Eh
Sum of electronic and thermal Free Energies -1014.153066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5830 2.1297 1.1705 5.1874

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1603 -109.2756 -129.0806 -5.1439 -3.8925 7.2521

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