GENERAL INFO

Title: 000027197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 F 1 N 1 O 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: -811.149484009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1067 0.6252 -2.1773 4.6900

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0876 -99.2811 -109.6522 2.9953 6.5935 4.8066

JOB |

Energies

Energy Value Units
SCF Done: -811.149481977 Eh
Zero-point correction 0.296866 Eh
Thermal correction to Energy 0.314170 Eh
Thermal correction to Enthalpy 0.315114 Eh
Thermal correction to Gibbs Free Energy 0.249892 Eh
Sum of electronic and zero-point Energies -810.852616 Eh
Sum of electronic and thermal Energies -810.835312 Eh
Sum of electronic and thermal Enthalpies -810.834368 Eh
Sum of electronic and thermal Free Energies -810.899590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1503 -0.4462 2.1384 4.6901

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6318 -98.6784 -110.3685 -3.2308 -5.5902 4.2604

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