GENERAL INFO

Title: 000207133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -766.414315337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1586 -6.0799 -0.6027 6.1118

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7278 -88.0622 -86.8656 -4.1712 1.0912 1.5828

JOB |

Energies

Energy Value Units
SCF Done: -766.414333518 Eh
Zero-point correction 0.187575 Eh
Thermal correction to Energy 0.200708 Eh
Thermal correction to Enthalpy 0.201652 Eh
Thermal correction to Gibbs Free Energy 0.145545 Eh
Sum of electronic and zero-point Energies -766.226758 Eh
Sum of electronic and thermal Energies -766.213626 Eh
Sum of electronic and thermal Enthalpies -766.212681 Eh
Sum of electronic and thermal Free Energies -766.268789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3022 -6.0922 -0.3855 6.1119

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0338 -87.4637 -86.9135 -4.3281 0.8932 1.6043

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