GENERAL INFO

Title: 000053719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -883.004546967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9727 -1.6492 -1.7731 3.1233

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7333 -112.4644 -104.5413 -11.4800 -7.0346 -5.5620

JOB |

Energies

Energy Value Units
SCF Done: -883.004592159 Eh
Zero-point correction 0.247667 Eh
Thermal correction to Energy 0.264531 Eh
Thermal correction to Enthalpy 0.265475 Eh
Thermal correction to Gibbs Free Energy 0.201984 Eh
Sum of electronic and zero-point Energies -882.756925 Eh
Sum of electronic and thermal Energies -882.740061 Eh
Sum of electronic and thermal Enthalpies -882.739117 Eh
Sum of electronic and thermal Free Energies -882.802608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0205 -1.7368 1.6295 3.1232

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7234 -113.5790 -104.2081 11.4624 -5.8376 5.3736

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