GENERAL INFO

Title: 000025197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 F 1 N 3 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: -914.052501413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8860 -4.1239 3.7731 5.6594

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7532 -100.7435 -99.9681 10.7669 11.2593 -6.9190

JOB |

Energies

Energy Value Units
SCF Done: -914.052445074 Eh
Zero-point correction 0.217734 Eh
Thermal correction to Energy 0.233844 Eh
Thermal correction to Enthalpy 0.234789 Eh
Thermal correction to Gibbs Free Energy 0.174221 Eh
Sum of electronic and zero-point Energies -913.834711 Eh
Sum of electronic and thermal Energies -913.818601 Eh
Sum of electronic and thermal Enthalpies -913.817657 Eh
Sum of electronic and thermal Free Energies -913.878224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3907 3.6772 4.2838 5.6591

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3457 -105.9052 -98.4824 9.8162 -8.6469 7.0138

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