GENERAL INFO

Title: 000169472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 F 1 N 2 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: -980.854359813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0517 0.4370 5.6085 5.6257

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4550 -129.9273 -126.4358 -3.9544 -22.8170 -1.6711

JOB |

Energies

Energy Value Units
SCF Done: -980.854311879 Eh
Zero-point correction 0.344957 Eh
Thermal correction to Energy 0.365451 Eh
Thermal correction to Enthalpy 0.366395 Eh
Thermal correction to Gibbs Free Energy 0.291720 Eh
Sum of electronic and zero-point Energies -980.509355 Eh
Sum of electronic and thermal Energies -980.488861 Eh
Sum of electronic and thermal Enthalpies -980.487916 Eh
Sum of electronic and thermal Free Energies -980.562592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0253 0.0732 -5.6249 5.6255

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6014 -129.7903 -126.6117 2.7502 -22.0145 2.2668

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