GENERAL INFO

Title: 000009512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 F 1 N 3
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: -804.895701433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8956 -0.8327 -1.8122 5.2862

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8813 -108.8701 -100.1302 0.2109 1.0660 4.2714

JOB |

Energies

Energy Value Units
SCF Done: -804.895708966 Eh
Zero-point correction 0.249875 Eh
Thermal correction to Energy 0.266397 Eh
Thermal correction to Enthalpy 0.267342 Eh
Thermal correction to Gibbs Free Energy 0.203515 Eh
Sum of electronic and zero-point Energies -804.645834 Eh
Sum of electronic and thermal Energies -804.629312 Eh
Sum of electronic and thermal Enthalpies -804.628367 Eh
Sum of electronic and thermal Free Energies -804.692194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9993 -1.7191 0.0139 5.2866

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3893 -97.4502 -110.6055 -2.7998 -0.0083 0.0299

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