GENERAL INFO

Title: 000078912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 F 3 N 3 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: -1189.51647316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3503 -0.2668 0.2208 4.3641

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6190 -144.6303 -121.4467 1.1174 0.8166 -2.0539

JOB |

Energies

Energy Value Units
SCF Done: -1189.51649030 Eh
Zero-point correction 0.231323 Eh
Thermal correction to Energy 0.251937 Eh
Thermal correction to Enthalpy 0.252882 Eh
Thermal correction to Gibbs Free Energy 0.180098 Eh
Sum of electronic and zero-point Energies -1189.285167 Eh
Sum of electronic and thermal Energies -1189.264553 Eh
Sum of electronic and thermal Enthalpies -1189.263609 Eh
Sum of electronic and thermal Free Energies -1189.336392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3536 -0.2156 0.2050 4.3637

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3041 -143.5291 -122.5910 1.3361 0.4212 5.3716

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