GENERAL INFO

Title: 000067703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 F 1 N 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: -349.472762293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1770 -3.8436 -0.5355 5.0153

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2018 -42.6297 -40.1090 0.4174 5.1259 -0.7423

JOB |

Energies

Energy Value Units
SCF Done: -349.472760293 Eh
Zero-point correction 0.121645 Eh
Thermal correction to Energy 0.129663 Eh
Thermal correction to Enthalpy 0.130607 Eh
Thermal correction to Gibbs Free Energy 0.088218 Eh
Sum of electronic and zero-point Energies -349.351115 Eh
Sum of electronic and thermal Energies -349.343097 Eh
Sum of electronic and thermal Enthalpies -349.342153 Eh
Sum of electronic and thermal Free Energies -349.384542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0838 3.9357 0.3911 5.0153

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6024 -42.9073 -39.9708 0.6742 -4.9449 -0.4694

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