GENERAL INFO

Title: 000140189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 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: -477.501975211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5112 1.9811 -0.0005 2.0460

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3439 -52.8929 -51.1125 6.0360 -0.0011 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -477.501971719 Eh
Zero-point correction 0.097809 Eh
Thermal correction to Energy 0.105622 Eh
Thermal correction to Enthalpy 0.106566 Eh
Thermal correction to Gibbs Free Energy 0.065144 Eh
Sum of electronic and zero-point Energies -477.404163 Eh
Sum of electronic and thermal Energies -477.396350 Eh
Sum of electronic and thermal Enthalpies -477.395406 Eh
Sum of electronic and thermal Free Energies -477.436827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5591 -1.9682 0.0004 2.0461

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0949 -53.3454 -51.1127 -5.8244 0.0012 -0.0003

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