GENERAL INFO

Title: 000179329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 F 1 N 1 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: -1186.67890675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3896 2.1344 2.3253 3.1804

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3338 -150.5859 -142.1875 7.3556 4.6039 7.9439

JOB |

Energies

Energy Value Units
SCF Done: -1186.67888092 Eh
Zero-point correction 0.299215 Eh
Thermal correction to Energy 0.322194 Eh
Thermal correction to Enthalpy 0.323138 Eh
Thermal correction to Gibbs Free Energy 0.244382 Eh
Sum of electronic and zero-point Energies -1186.379666 Eh
Sum of electronic and thermal Energies -1186.356687 Eh
Sum of electronic and thermal Enthalpies -1186.355743 Eh
Sum of electronic and thermal Free Energies -1186.434499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5100 2.3422 2.0901 3.1804

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9624 -149.2237 -142.6080 7.2181 7.3429 9.1996

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