GENERAL INFO

Title: 000087133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 F 1 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: -805.691770129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1882 -1.2351 -4.2964 5.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6668 -94.9573 -91.5614 -7.3518 -7.4034 -0.9515

JOB |

Energies

Energy Value Units
SCF Done: -805.691751845 Eh
Zero-point correction 0.213285 Eh
Thermal correction to Energy 0.229086 Eh
Thermal correction to Enthalpy 0.230031 Eh
Thermal correction to Gibbs Free Energy 0.167357 Eh
Sum of electronic and zero-point Energies -805.478467 Eh
Sum of electronic and thermal Energies -805.462665 Eh
Sum of electronic and thermal Enthalpies -805.461721 Eh
Sum of electronic and thermal Free Energies -805.524394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8545 -0.8481 -4.6132 5.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1640 -93.1150 -92.4686 -3.0154 9.1057 0.9778

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