GENERAL INFO

Title: 000015445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 F 1 N 5
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: -951.219905397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0031 4.2719 -0.0009 4.2719

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9145 -131.4399 -125.8293 0.0400 -5.3275 0.0054

JOB |

Energies

Energy Value Units
SCF Done: -951.219908008 Eh
Zero-point correction 0.248077 Eh
Thermal correction to Energy 0.264674 Eh
Thermal correction to Enthalpy 0.265618 Eh
Thermal correction to Gibbs Free Energy 0.201862 Eh
Sum of electronic and zero-point Energies -950.971831 Eh
Sum of electronic and thermal Energies -950.955234 Eh
Sum of electronic and thermal Enthalpies -950.954290 Eh
Sum of electronic and thermal Free Energies -951.018046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -4.2720 -0.0010 4.2720

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6819 -131.3613 -126.0614 0.0043 4.5990 -0.0109

Report data Creative Commons License
This HTML file Creative Commons License