GENERAL INFO

Title: 000096750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 F 1 N 1 O 2
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: -690.093648638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3639 -3.5835 0.4519 3.6302

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7210 -67.3205 -82.1104 -11.6777 -7.7028 -1.8466

JOB |

Energies

Energy Value Units
SCF Done: -690.093667610 Eh
Zero-point correction 0.160911 Eh
Thermal correction to Energy 0.172584 Eh
Thermal correction to Enthalpy 0.173528 Eh
Thermal correction to Gibbs Free Energy 0.121855 Eh
Sum of electronic and zero-point Energies -689.932757 Eh
Sum of electronic and thermal Energies -689.921084 Eh
Sum of electronic and thermal Enthalpies -689.920139 Eh
Sum of electronic and thermal Free Energies -689.971813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1842 3.6091 0.3448 3.6302

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6868 -65.6439 -82.2890 -11.0048 8.0826 1.0581

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