GENERAL INFO

Title: 000182387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 F 1 O 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: -445.469643039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4647 0.6931 0.0516 1.6213

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2225 -51.1891 -54.8888 1.1646 0.1330 -0.0340

JOB |

Energies

Energy Value Units
SCF Done: -445.469640980 Eh
Zero-point correction 0.121024 Eh
Thermal correction to Energy 0.129414 Eh
Thermal correction to Enthalpy 0.130358 Eh
Thermal correction to Gibbs Free Energy 0.087299 Eh
Sum of electronic and zero-point Energies -445.348617 Eh
Sum of electronic and thermal Energies -445.340227 Eh
Sum of electronic and thermal Enthalpies -445.339283 Eh
Sum of electronic and thermal Free Energies -445.382342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4625 -0.6974 0.0554 1.6213

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1590 -51.1551 -54.8878 1.2249 -0.1594 0.0321

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