GENERAL INFO

Title: 000068520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43427
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: -712.328212080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8059 -4.5900 -0.0459 4.9327

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2309 -81.5390 -81.9621 -15.4926 -0.1006 -1.2157

JOB |

Energies

Energy Value Units
SCF Done: -712.328192845 Eh
Zero-point correction 0.190981 Eh
Thermal correction to Energy 0.204725 Eh
Thermal correction to Enthalpy 0.205669 Eh
Thermal correction to Gibbs Free Energy 0.147735 Eh
Sum of electronic and zero-point Energies -712.137212 Eh
Sum of electronic and thermal Energies -712.123468 Eh
Sum of electronic and thermal Enthalpies -712.122523 Eh
Sum of electronic and thermal Free Energies -712.180457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7659 -4.6051 0.0761 4.9327

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2521 -81.6880 -81.9165 -15.7510 0.1195 -0.9452

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