GENERAL INFO

Title: 000136529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -463.598551765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3579 -1.2296 0.1792 2.6652

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0053 -52.7602 -59.3686 -4.7365 0.4634 0.3330

JOB |

Energies

Energy Value Units
SCF Done: -463.598552136 Eh
Zero-point correction 0.138862 Eh
Thermal correction to Energy 0.146464 Eh
Thermal correction to Enthalpy 0.147408 Eh
Thermal correction to Gibbs Free Energy 0.106520 Eh
Sum of electronic and zero-point Energies -463.459691 Eh
Sum of electronic and thermal Energies -463.452088 Eh
Sum of electronic and thermal Enthalpies -463.451144 Eh
Sum of electronic and thermal Free Energies -463.492033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3543 -1.2346 0.1908 2.6652

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0315 -52.7949 -59.3680 -4.6618 0.4599 0.3081

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