GENERAL INFO

Title: 000228578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19FO2
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: -908.373286358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0909 -0.3047 1.3544 1.7656

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6733 -113.6873 -113.3962 1.1056 -7.1161 -7.1017

JOB |

Energies

Energy Value Units
SCF Done: -908.373213847 Eh
Zero-point correction 0.316006 Eh
Thermal correction to Energy 0.335471 Eh
Thermal correction to Enthalpy 0.336415 Eh
Thermal correction to Gibbs Free Energy 0.267594 Eh
Sum of electronic and zero-point Energies -908.057207 Eh
Sum of electronic and thermal Energies -908.037743 Eh
Sum of electronic and thermal Enthalpies -908.036799 Eh
Sum of electronic and thermal Free Energies -908.105620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0907 -0.3966 -1.3304 1.7655

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9605 -112.7475 -114.3908 -1.4480 -6.8337 7.0456

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