GENERAL INFO

Title: 000200609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 F 1 N 7
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: -869.118749725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2965 0.1767 0.2849 3.3135

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5911 -100.9548 -91.6779 1.1850 1.6238 12.0721

JOB |

Energies

Energy Value Units
SCF Done: -869.118744245 Eh
Zero-point correction 0.206199 Eh
Thermal correction to Energy 0.221460 Eh
Thermal correction to Enthalpy 0.222404 Eh
Thermal correction to Gibbs Free Energy 0.162775 Eh
Sum of electronic and zero-point Energies -868.912545 Eh
Sum of electronic and thermal Energies -868.897284 Eh
Sum of electronic and thermal Enthalpies -868.896340 Eh
Sum of electronic and thermal Free Energies -868.955969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3033 0.2594 -0.0028 3.3135

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5619 -83.4710 -109.2486 -2.4566 -0.0269 0.0122

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