GENERAL INFO

Title: 000141012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 F 1 O 4
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: -1061.03075103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4622 2.1003 0.1133 2.1535

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0129 -123.2744 -133.4354 1.0571 -0.1432 2.0422

JOB |

Energies

Energy Value Units
SCF Done: -1061.03072781 Eh
Zero-point correction 0.365830 Eh
Thermal correction to Energy 0.390499 Eh
Thermal correction to Enthalpy 0.391443 Eh
Thermal correction to Gibbs Free Energy 0.307909 Eh
Sum of electronic and zero-point Energies -1060.664898 Eh
Sum of electronic and thermal Energies -1060.640229 Eh
Sum of electronic and thermal Enthalpies -1060.639285 Eh
Sum of electronic and thermal Free Energies -1060.722819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3918 2.0809 -0.3953 2.1541

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0279 -122.3158 -133.5248 0.4005 2.0703 -0.8391

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