GENERAL INFO

Title: 000068080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 F 1 N 1
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: -846.648510231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7973 1.9497 0.0706 2.6527

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1522 -97.1223 -120.7595 -0.1505 -0.2039 0.3026

JOB |

Energies

Energy Value Units
SCF Done: -846.648504824 Eh
Zero-point correction 0.243860 Eh
Thermal correction to Energy 0.258001 Eh
Thermal correction to Enthalpy 0.258945 Eh
Thermal correction to Gibbs Free Energy 0.203019 Eh
Sum of electronic and zero-point Energies -846.404645 Eh
Sum of electronic and thermal Energies -846.390504 Eh
Sum of electronic and thermal Enthalpies -846.389560 Eh
Sum of electronic and thermal Free Energies -846.445486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7879 1.9582 0.0751 2.6527

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8674 -97.2289 -120.7584 -0.1821 -0.2205 0.3102

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