GENERAL INFO

Title: 000097546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 F 1 N 4
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: -899.468145586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6521 0.6058 2.8167 4.6517

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1273 -109.5909 -114.6866 6.4844 -3.6105 -5.4286

JOB |

Energies

Energy Value Units
SCF Done: -899.468142601 Eh
Zero-point correction 0.299303 Eh
Thermal correction to Energy 0.316354 Eh
Thermal correction to Enthalpy 0.317298 Eh
Thermal correction to Gibbs Free Energy 0.254113 Eh
Sum of electronic and zero-point Energies -899.168840 Eh
Sum of electronic and thermal Energies -899.151789 Eh
Sum of electronic and thermal Enthalpies -899.150845 Eh
Sum of electronic and thermal Free Energies -899.214029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6454 0.6422 2.8172 4.6517

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1978 -109.7037 -114.6412 6.6259 -3.8770 -5.3678

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