GENERAL INFO

Title: 000006256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 F 3 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: -1171.52161392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8627 -0.3302 -4.1904 8.0476

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1036 -113.6683 -114.8223 3.3547 -14.1377 -5.8085

JOB |

Energies

Energy Value Units
SCF Done: -1171.52156449 Eh
Zero-point correction 0.217407 Eh
Thermal correction to Energy 0.236110 Eh
Thermal correction to Enthalpy 0.237054 Eh
Thermal correction to Gibbs Free Energy 0.169479 Eh
Sum of electronic and zero-point Energies -1171.304157 Eh
Sum of electronic and thermal Energies -1171.285455 Eh
Sum of electronic and thermal Enthalpies -1171.284511 Eh
Sum of electronic and thermal Free Energies -1171.352086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9959 -0.0539 3.9768 8.0474

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0445 -114.6235 -114.3839 0.7319 13.8096 -6.8733

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