GENERAL INFO

Title: 000121892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 F 1 N 3 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: -1033.78024448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1314 3.0817 -0.1612 3.2868

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9808 -117.8143 -128.3307 -9.7593 -9.0742 -0.6192

JOB |

Energies

Energy Value Units
SCF Done: -1033.78022858 Eh
Zero-point correction 0.316218 Eh
Thermal correction to Energy 0.337906 Eh
Thermal correction to Enthalpy 0.338850 Eh
Thermal correction to Gibbs Free Energy 0.262110 Eh
Sum of electronic and zero-point Energies -1033.464011 Eh
Sum of electronic and thermal Energies -1033.442323 Eh
Sum of electronic and thermal Enthalpies -1033.441378 Eh
Sum of electronic and thermal Free Energies -1033.518118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1247 2.9276 -0.9833 3.2867

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5871 -118.8289 -127.1079 -11.3364 -6.2260 -3.1527

Report data Creative Commons License
This HTML file Creative Commons License