GENERAL INFO

Title: 000189916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 F 3 N 5
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: -1191.16777763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7820 5.4617 -0.8722 6.1912

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7882 -144.2202 -133.2749 13.8251 -5.3815 4.8140

JOB |

Energies

Energy Value Units
SCF Done: -1191.16778856 Eh
Zero-point correction 0.300801 Eh
Thermal correction to Energy 0.322665 Eh
Thermal correction to Enthalpy 0.323609 Eh
Thermal correction to Gibbs Free Energy 0.245327 Eh
Sum of electronic and zero-point Energies -1190.866988 Eh
Sum of electronic and thermal Energies -1190.845124 Eh
Sum of electronic and thermal Enthalpies -1190.844180 Eh
Sum of electronic and thermal Free Energies -1190.922462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7890 -5.5081 0.4620 6.1913

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3465 -144.6717 -132.5352 -13.6103 4.5656 3.7579

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