GENERAL INFO

Title: 000111010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 F 1 O 3
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: -712.319517662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1390 -2.6605 -0.1791 4.1187

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0948 -79.4803 -82.9756 11.8692 1.1151 3.9010

JOB |

Energies

Energy Value Units
SCF Done: -712.319547682 Eh
Zero-point correction 0.190715 Eh
Thermal correction to Energy 0.204551 Eh
Thermal correction to Enthalpy 0.205495 Eh
Thermal correction to Gibbs Free Energy 0.148112 Eh
Sum of electronic and zero-point Energies -712.128833 Eh
Sum of electronic and thermal Energies -712.114997 Eh
Sum of electronic and thermal Enthalpies -712.114052 Eh
Sum of electronic and thermal Free Energies -712.171435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3482 -2.3978 -0.0374 4.1184

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7257 -81.4414 -83.1386 11.7629 1.2013 3.3532

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