GENERAL INFO

Title: 000009852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -540.153692353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5381 3.6957 1.0270 5.2184

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6281 -63.2483 -59.5270 -5.2717 6.7076 2.2283

JOB |

Energies

Energy Value Units
SCF Done: -540.153697356 Eh
Zero-point correction 0.180815 Eh
Thermal correction to Energy 0.191636 Eh
Thermal correction to Enthalpy 0.192580 Eh
Thermal correction to Gibbs Free Energy 0.142071 Eh
Sum of electronic and zero-point Energies -539.972883 Eh
Sum of electronic and thermal Energies -539.962061 Eh
Sum of electronic and thermal Enthalpies -539.961117 Eh
Sum of electronic and thermal Free Energies -540.011626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5033 -3.6212 -1.3586 5.2184

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4706 -63.6181 -59.1131 5.2900 -6.2457 1.6526

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