GENERAL INFO

Title: 000136622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -693.213366262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9447 1.1763 -0.2847 1.5353

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4060 -75.6425 -98.4544 1.5560 -0.1393 -0.1601

JOB |

Energies

Energy Value Units
SCF Done: -693.213365373 Eh
Zero-point correction 0.198807 Eh
Thermal correction to Energy 0.210850 Eh
Thermal correction to Enthalpy 0.211794 Eh
Thermal correction to Gibbs Free Energy 0.159763 Eh
Sum of electronic and zero-point Energies -693.014559 Eh
Sum of electronic and thermal Energies -693.002516 Eh
Sum of electronic and thermal Enthalpies -693.001572 Eh
Sum of electronic and thermal Free Energies -693.053603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9463 -1.1730 -0.2929 1.5353

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2572 -75.6823 -98.4523 1.6670 0.1721 0.3152

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