GENERAL INFO

Title: 000147146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 F 2 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: -1111.60127259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4435 -3.8413 2.8566 7.2489

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0452 -118.2328 -121.3062 -6.2502 1.7301 -12.9986

JOB |

Energies

Energy Value Units
SCF Done: -1111.60126732 Eh
Zero-point correction 0.254237 Eh
Thermal correction to Energy 0.273862 Eh
Thermal correction to Enthalpy 0.274806 Eh
Thermal correction to Gibbs Free Energy 0.204320 Eh
Sum of electronic and zero-point Energies -1111.347030 Eh
Sum of electronic and thermal Energies -1111.327406 Eh
Sum of electronic and thermal Enthalpies -1111.326461 Eh
Sum of electronic and thermal Free Energies -1111.396947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8350 4.3203 3.2414 7.2490

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7698 -119.4090 -119.0389 -7.5145 -0.0022 12.7978

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