GENERAL INFO

Title: 000065957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 F 1 N 2 O 4
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: -1127.54868076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8819 -7.3437 -0.0125 7.5810

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2705 -129.2006 -127.6366 -1.5304 -1.0640 -0.2398

JOB |

Energies

Energy Value Units
SCF Done: -1127.54862979 Eh
Zero-point correction 0.286405 Eh
Thermal correction to Energy 0.306847 Eh
Thermal correction to Enthalpy 0.307791 Eh
Thermal correction to Gibbs Free Energy 0.237258 Eh
Sum of electronic and zero-point Energies -1127.262225 Eh
Sum of electronic and thermal Energies -1127.241783 Eh
Sum of electronic and thermal Enthalpies -1127.240839 Eh
Sum of electronic and thermal Free Energies -1127.311372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9325 7.3251 -0.2876 7.5812

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5706 -129.9146 -127.6083 -1.9092 0.5169 0.1563

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