GENERAL INFO

Title: 000067774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -425.620691720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9556 -1.0323 -0.0004 4.0881

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1880 -41.9972 -56.9548 3.9980 0.0014 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -425.620688554 Eh
Zero-point correction 0.134091 Eh
Thermal correction to Energy 0.142544 Eh
Thermal correction to Enthalpy 0.143489 Eh
Thermal correction to Gibbs Free Energy 0.101574 Eh
Sum of electronic and zero-point Energies -425.486597 Eh
Sum of electronic and thermal Energies -425.478144 Eh
Sum of electronic and thermal Enthalpies -425.477200 Eh
Sum of electronic and thermal Free Energies -425.519115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9505 1.0515 -0.0004 4.0881

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5548 -42.0247 -56.9548 3.7811 -0.0013 -0.0021

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