GENERAL INFO

Title: 000150621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 F 1 N 3 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: -988.053016601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2069 0.5725 0.0208 8.2269

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8725 -112.3594 -102.9093 21.2346 -6.3450 -3.7178

JOB |

Energies

Energy Value Units
SCF Done: -988.053011560 Eh
Zero-point correction 0.201435 Eh
Thermal correction to Energy 0.217678 Eh
Thermal correction to Enthalpy 0.218622 Eh
Thermal correction to Gibbs Free Energy 0.157015 Eh
Sum of electronic and zero-point Energies -987.851576 Eh
Sum of electronic and thermal Energies -987.835334 Eh
Sum of electronic and thermal Enthalpies -987.834389 Eh
Sum of electronic and thermal Free Energies -987.895997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2137 -0.2778 -0.3718 8.2268

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4924 -110.9309 -102.1878 -21.2068 6.9344 -4.7264

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