GENERAL INFO

Title: 000136300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -574.668704205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0730 -2.0946 -0.7784 2.4789

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5396 -55.3917 -65.1659 2.7803 1.7045 -1.0348

JOB |

Energies

Energy Value Units
SCF Done: -574.668721874 Eh
Zero-point correction 0.119257 Eh
Thermal correction to Energy 0.129009 Eh
Thermal correction to Enthalpy 0.129953 Eh
Thermal correction to Gibbs Free Energy 0.083546 Eh
Sum of electronic and zero-point Energies -574.549464 Eh
Sum of electronic and thermal Energies -574.539713 Eh
Sum of electronic and thermal Enthalpies -574.538769 Eh
Sum of electronic and thermal Free Energies -574.585176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9994 -2.1307 -0.7786 2.4789

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1834 -56.0102 -65.0956 3.6068 1.3818 -0.9652

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