GENERAL INFO

Title: 000009592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 F 2 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: -904.066767806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3035 -0.2433 -0.2308 9.3096

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6457 -108.3636 -113.8232 -0.7493 -1.1010 0.6120

JOB |

Energies

Energy Value Units
SCF Done: -904.066746660 Eh
Zero-point correction 0.241765 Eh
Thermal correction to Energy 0.259085 Eh
Thermal correction to Enthalpy 0.260029 Eh
Thermal correction to Gibbs Free Energy 0.195039 Eh
Sum of electronic and zero-point Energies -903.824982 Eh
Sum of electronic and thermal Energies -903.807662 Eh
Sum of electronic and thermal Enthalpies -903.806718 Eh
Sum of electronic and thermal Free Energies -903.871708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2983 -0.4675 0.0125 9.3101

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6250 -108.2447 -113.9160 1.5339 -0.0841 0.0456

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