GENERAL INFO

Title: 000093759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -850.423392327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4106 -1.5408 -2.3451 3.1406

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7253 -113.8714 -114.5357 3.7090 4.3553 -0.9820

JOB |

Energies

Energy Value Units
SCF Done: -850.423216055 Eh
Zero-point correction 0.327162 Eh
Thermal correction to Energy 0.343785 Eh
Thermal correction to Enthalpy 0.344729 Eh
Thermal correction to Gibbs Free Energy 0.282161 Eh
Sum of electronic and zero-point Energies -850.096054 Eh
Sum of electronic and thermal Energies -850.079431 Eh
Sum of electronic and thermal Enthalpies -850.078487 Eh
Sum of electronic and thermal Free Energies -850.141055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3605 -2.5044 -1.3183 3.1402

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1043 -114.4855 -114.0428 -4.1269 -3.4437 -1.0226

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