GENERAL INFO

Title: 000202970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 F 1 N 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: -712.817518914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9523 3.7563 0.8815 5.5234

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8608 -81.2173 -99.7640 5.1700 -2.6572 -0.0729

JOB |

Energies

Energy Value Units
SCF Done: -712.817511307 Eh
Zero-point correction 0.253452 Eh
Thermal correction to Energy 0.267499 Eh
Thermal correction to Enthalpy 0.268443 Eh
Thermal correction to Gibbs Free Energy 0.213865 Eh
Sum of electronic and zero-point Energies -712.564059 Eh
Sum of electronic and thermal Energies -712.550013 Eh
Sum of electronic and thermal Enthalpies -712.549068 Eh
Sum of electronic and thermal Free Energies -712.603647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9734 3.7331 -0.8857 5.5234

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5835 -80.6773 -99.7773 -5.1521 -2.5484 0.0877

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