GENERAL INFO

Title: 000007241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 F 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: -370.327981559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1599 1.3148 -0.0418 1.7538

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3433 -42.7419 -49.5936 3.9568 -0.0313 -0.0968

JOB |

Energies

Energy Value Units
SCF Done: -370.327991785 Eh
Zero-point correction 0.117600 Eh
Thermal correction to Energy 0.124687 Eh
Thermal correction to Enthalpy 0.125631 Eh
Thermal correction to Gibbs Free Energy 0.086178 Eh
Sum of electronic and zero-point Energies -370.210391 Eh
Sum of electronic and thermal Energies -370.203305 Eh
Sum of electronic and thermal Enthalpies -370.202361 Eh
Sum of electronic and thermal Free Energies -370.241813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0598 -1.3973 0.0020 1.7537

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5788 -43.3294 -49.5951 -3.8415 0.0027 0.0000

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