GENERAL INFO

Title: 000174316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 F 1 N 2 O 5
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: -1012.44238193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2719 -4.2834 0.5239 7.6131

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7837 -109.7024 -116.4269 -6.5869 4.5824 -5.5288

JOB |

Energies

Energy Value Units
SCF Done: -1012.44229247 Eh
Zero-point correction 0.261549 Eh
Thermal correction to Energy 0.280476 Eh
Thermal correction to Enthalpy 0.281421 Eh
Thermal correction to Gibbs Free Energy 0.213631 Eh
Sum of electronic and zero-point Energies -1012.180744 Eh
Sum of electronic and thermal Energies -1012.161816 Eh
Sum of electronic and thermal Enthalpies -1012.160872 Eh
Sum of electronic and thermal Free Energies -1012.228661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5489 5.0757 1.1882 7.6135

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1961 -109.5738 -115.2491 -5.0494 -3.7801 6.3749

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