GENERAL INFO

Title: 000009471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 F 1 O 2
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: -676.434008356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0280 0.3776 -1.8816 1.9193

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0809 -86.5888 -83.6991 13.3519 8.7323 -1.8202

JOB |

Energies

Energy Value Units
SCF Done: -676.433996633 Eh
Zero-point correction 0.216517 Eh
Thermal correction to Energy 0.230414 Eh
Thermal correction to Enthalpy 0.231358 Eh
Thermal correction to Gibbs Free Energy 0.172561 Eh
Sum of electronic and zero-point Energies -676.217480 Eh
Sum of electronic and thermal Energies -676.203583 Eh
Sum of electronic and thermal Enthalpies -676.202639 Eh
Sum of electronic and thermal Free Energies -676.261436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0683 -0.5115 1.8485 1.9192

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1909 -85.9374 -84.2129 -13.1047 -8.9075 -2.0399

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