GENERAL INFO

Title: 000072267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 F 1 N 3 O 3
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: -837.693854292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5533 -7.8793 2.4425 8.3942

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7673 -84.7923 -98.8865 11.2796 -11.0968 0.7605

JOB |

Energies

Energy Value Units
SCF Done: -837.693840377 Eh
Zero-point correction 0.190322 Eh
Thermal correction to Energy 0.205217 Eh
Thermal correction to Enthalpy 0.206161 Eh
Thermal correction to Gibbs Free Energy 0.147011 Eh
Sum of electronic and zero-point Energies -837.503519 Eh
Sum of electronic and thermal Energies -837.488623 Eh
Sum of electronic and thermal Enthalpies -837.487679 Eh
Sum of electronic and thermal Free Energies -837.546829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6362 7.7676 2.7294 8.3942

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0046 -85.5589 -99.3528 11.7095 11.3272 -0.6060

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