GENERAL INFO

Title: 000265434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8FNO2
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: -613.962031068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1806 -2.4572 -0.6673 2.5525

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2944 -70.8121 -63.0579 3.0107 -1.9386 3.4280

JOB |

Energies

Energy Value Units
SCF Done: -613.962008831 Eh
Zero-point correction 0.147790 Eh
Thermal correction to Energy 0.159040 Eh
Thermal correction to Enthalpy 0.159984 Eh
Thermal correction to Gibbs Free Energy 0.109202 Eh
Sum of electronic and zero-point Energies -613.814219 Eh
Sum of electronic and thermal Energies -613.802969 Eh
Sum of electronic and thermal Enthalpies -613.802025 Eh
Sum of electronic and thermal Free Energies -613.852807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0337 2.4756 0.6205 2.5524

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4882 -65.6505 -67.9327 1.0762 3.6425 -4.8629

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