GENERAL INFO

Title: 000134199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -908.336682090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3424 -2.5203 -3.6200 4.6107

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3068 -132.2747 -103.6059 6.0757 -0.6215 0.7914

JOB |

Energies

Energy Value Units
SCF Done: -908.336671148 Eh
Zero-point correction 0.316367 Eh
Thermal correction to Energy 0.335952 Eh
Thermal correction to Enthalpy 0.336896 Eh
Thermal correction to Gibbs Free Energy 0.266293 Eh
Sum of electronic and zero-point Energies -908.020305 Eh
Sum of electronic and thermal Energies -908.000719 Eh
Sum of electronic and thermal Enthalpies -907.999775 Eh
Sum of electronic and thermal Free Energies -908.070378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3107 2.7397 3.4692 4.6108

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2047 -132.2359 -103.8919 -5.8552 0.9000 2.3906

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