GENERAL INFO

Title: 000162450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -858.801941835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5829 2.4313 3.0288 6.0073

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6393 -93.5048 -91.6382 -14.4125 -12.4267 3.4743

JOB |

Energies

Energy Value Units
SCF Done: -858.801917714 Eh
Zero-point correction 0.202979 Eh
Thermal correction to Energy 0.217400 Eh
Thermal correction to Enthalpy 0.218344 Eh
Thermal correction to Gibbs Free Energy 0.160904 Eh
Sum of electronic and zero-point Energies -858.598938 Eh
Sum of electronic and thermal Energies -858.584518 Eh
Sum of electronic and thermal Enthalpies -858.583573 Eh
Sum of electronic and thermal Free Energies -858.641014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1739 2.7005 3.3721 6.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7846 -91.6638 -90.6824 -10.2812 -11.0361 4.7433

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