GENERAL INFO

Title: 000155443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -997.164761855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6391 -0.2934 -5.4429 6.5540

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7774 -114.7634 -119.0313 1.0977 -2.7630 -3.8228

JOB |

Energies

Energy Value Units
SCF Done: -997.164756034 Eh
Zero-point correction 0.265507 Eh
Thermal correction to Energy 0.284311 Eh
Thermal correction to Enthalpy 0.285255 Eh
Thermal correction to Gibbs Free Energy 0.214444 Eh
Sum of electronic and zero-point Energies -996.899249 Eh
Sum of electronic and thermal Energies -996.880445 Eh
Sum of electronic and thermal Enthalpies -996.879501 Eh
Sum of electronic and thermal Free Energies -996.950312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0757 1.4478 4.9243 6.5541

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4010 -113.7608 -119.9697 -2.1973 -2.4306 2.2089

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