GENERAL INFO

Title: 000051599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 F 1 N 2 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: -944.976127568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1295 -1.2610 -1.4711 4.5615

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8244 -128.8544 -128.7792 2.9141 -1.5560 -5.2644

JOB |

Energies

Energy Value Units
SCF Done: -944.976223961 Eh
Zero-point correction 0.371954 Eh
Thermal correction to Energy 0.391179 Eh
Thermal correction to Enthalpy 0.392123 Eh
Thermal correction to Gibbs Free Energy 0.323620 Eh
Sum of electronic and zero-point Energies -944.604270 Eh
Sum of electronic and thermal Energies -944.585045 Eh
Sum of electronic and thermal Enthalpies -944.584101 Eh
Sum of electronic and thermal Free Energies -944.652604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1250 -1.2049 1.5302 4.5616

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8940 -128.5989 -129.1811 -2.7714 -1.7905 5.2875

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