GENERAL INFO

Title: 000292964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12FNO2
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: -692.476787969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7378 -1.7594 -0.5895 1.9968

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7778 -76.1774 -87.3335 2.3169 -4.6358 1.8041

JOB |

Energies

Energy Value Units
SCF Done: -692.476781245 Eh
Zero-point correction 0.201633 Eh
Thermal correction to Energy 0.216614 Eh
Thermal correction to Enthalpy 0.217559 Eh
Thermal correction to Gibbs Free Energy 0.159391 Eh
Sum of electronic and zero-point Energies -692.275149 Eh
Sum of electronic and thermal Energies -692.260167 Eh
Sum of electronic and thermal Enthalpies -692.259223 Eh
Sum of electronic and thermal Free Energies -692.317390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4650 1.8002 -0.7289 1.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4872 -75.7608 -87.1487 4.0117 4.3012 -2.0327

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