GENERAL INFO

Title: 000009987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7932
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: -445.452153426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8395 -1.2613 -0.0002 3.1070

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2682 -45.5240 -54.9214 -6.2958 -0.0003 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -445.452144967 Eh
Zero-point correction 0.121727 Eh
Thermal correction to Energy 0.129699 Eh
Thermal correction to Enthalpy 0.130643 Eh
Thermal correction to Gibbs Free Energy 0.089067 Eh
Sum of electronic and zero-point Energies -445.330418 Eh
Sum of electronic and thermal Energies -445.322446 Eh
Sum of electronic and thermal Enthalpies -445.321501 Eh
Sum of electronic and thermal Free Energies -445.363078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8654 -1.2015 0.0002 3.1071

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2416 -45.8843 -54.9215 6.2700 -0.0002 0.0001

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