GENERAL INFO

Title: 000044081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 F 1 N 1 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: -915.407068237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0330 4.1817 0.0082 5.8096

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8137 -106.8313 -93.4754 10.7197 0.0422 -0.0193

JOB |

Energies

Energy Value Units
SCF Done: -915.407068248 Eh
Zero-point correction 0.169190 Eh
Thermal correction to Energy 0.184323 Eh
Thermal correction to Enthalpy 0.185267 Eh
Thermal correction to Gibbs Free Energy 0.123167 Eh
Sum of electronic and zero-point Energies -915.237879 Eh
Sum of electronic and thermal Energies -915.222746 Eh
Sum of electronic and thermal Enthalpies -915.221801 Eh
Sum of electronic and thermal Free Energies -915.283901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0322 4.1825 0.0069 5.8096

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9247 -106.6466 -93.4754 10.2301 0.0355 -0.0114

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