GENERAL INFO

Title: 000009440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 F 1 N 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: -696.763764158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7290 -1.4876 0.6558 2.3732

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3727 -87.6487 -97.5344 -7.1565 2.8670 3.1264

JOB |

Energies

Energy Value Units
SCF Done: -696.763770773 Eh
Zero-point correction 0.264809 Eh
Thermal correction to Energy 0.279551 Eh
Thermal correction to Enthalpy 0.280495 Eh
Thermal correction to Gibbs Free Energy 0.221610 Eh
Sum of electronic and zero-point Energies -696.498962 Eh
Sum of electronic and thermal Energies -696.484220 Eh
Sum of electronic and thermal Enthalpies -696.483276 Eh
Sum of electronic and thermal Free Energies -696.542161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8849 -1.2240 0.7608 2.3728

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9667 -85.9636 -97.8857 -4.8941 3.4402 1.7126

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