GENERAL INFO

Title: 000122457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -897.910678246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8493 0.5886 2.9883 8.4195

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5826 -89.4607 -101.3157 8.7926 -5.7920 -0.4220

JOB |

Energies

Energy Value Units
SCF Done: -897.910699302 Eh
Zero-point correction 0.227688 Eh
Thermal correction to Energy 0.244793 Eh
Thermal correction to Enthalpy 0.245737 Eh
Thermal correction to Gibbs Free Energy 0.180468 Eh
Sum of electronic and zero-point Energies -897.683012 Eh
Sum of electronic and thermal Energies -897.665907 Eh
Sum of electronic and thermal Enthalpies -897.664962 Eh
Sum of electronic and thermal Free Energies -897.730231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7682 -0.7813 -3.1517 8.4195

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9826 -89.8455 -101.1495 -9.1747 5.0883 -0.3422

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