GENERAL INFO

Title: 000044488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 F 1 N 1 O 4
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: -954.402849359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1938 -3.3993 -0.2922 3.4173

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3720 -114.7175 -109.6253 21.6416 2.0400 -0.9017

JOB |

Energies

Energy Value Units
SCF Done: -954.402842537 Eh
Zero-point correction 0.182854 Eh
Thermal correction to Energy 0.198920 Eh
Thermal correction to Enthalpy 0.199864 Eh
Thermal correction to Gibbs Free Energy 0.136027 Eh
Sum of electronic and zero-point Energies -954.219989 Eh
Sum of electronic and thermal Energies -954.203922 Eh
Sum of electronic and thermal Enthalpies -954.202978 Eh
Sum of electronic and thermal Free Energies -954.266815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1900 3.4115 0.0577 3.4172

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3208 -114.5953 -109.5083 21.6640 0.3351 -0.1317

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