GENERAL INFO

Title: 000059100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 F 12 N 1 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: -1823.86075665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6684 2.9092 -2.4583 3.8670

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7716 -137.3140 -137.6568 -4.8563 1.0268 -10.3917

JOB |

Energies

Energy Value Units
SCF Done: -1823.86069968 Eh
Zero-point correction 0.175391 Eh
Thermal correction to Energy 0.200545 Eh
Thermal correction to Enthalpy 0.201489 Eh
Thermal correction to Gibbs Free Energy 0.117758 Eh
Sum of electronic and zero-point Energies -1823.685309 Eh
Sum of electronic and thermal Energies -1823.660155 Eh
Sum of electronic and thermal Enthalpies -1823.659211 Eh
Sum of electronic and thermal Free Energies -1823.742942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6238 -2.3549 3.0031 3.8670

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8470 -141.6638 -133.3430 4.3802 -1.1789 -9.6202

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