GENERAL INFO

Title: 000067969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40794
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: -445.454811017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1584 1.0747 -1.4024 1.7739

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0802 -51.6321 -55.7912 1.4974 -4.4776 -2.2884

JOB |

Energies

Energy Value Units
SCF Done: -445.454796426 Eh
Zero-point correction 0.121528 Eh
Thermal correction to Energy 0.128911 Eh
Thermal correction to Enthalpy 0.129855 Eh
Thermal correction to Gibbs Free Energy 0.089555 Eh
Sum of electronic and zero-point Energies -445.333268 Eh
Sum of electronic and thermal Energies -445.325885 Eh
Sum of electronic and thermal Enthalpies -445.324941 Eh
Sum of electronic and thermal Free Energies -445.365242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0516 -1.0188 -1.4512 1.7739

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7765 -51.9528 -55.7942 0.1314 4.2092 2.0984

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