GENERAL INFO

Title: 000009972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 F 1 N 2 O 1
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: -554.830849949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3036 -1.9912 -0.3698 2.0479

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2455 -59.5599 -64.0232 3.3897 -0.3457 -3.1809

JOB |

Energies

Energy Value Units
SCF Done: -554.830872346 Eh
Zero-point correction 0.132983 Eh
Thermal correction to Energy 0.143091 Eh
Thermal correction to Enthalpy 0.144035 Eh
Thermal correction to Gibbs Free Energy 0.096847 Eh
Sum of electronic and zero-point Energies -554.697889 Eh
Sum of electronic and thermal Energies -554.687781 Eh
Sum of electronic and thermal Enthalpies -554.686837 Eh
Sum of electronic and thermal Free Energies -554.734025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4280 -1.9534 -0.4414 2.0479

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9226 -60.0909 -64.3138 3.6365 -0.2610 -3.2331

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