GENERAL INFO

Title: 000245302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25FO2
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: -988.031903972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4368 0.0835 -5.0188 5.2211

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.9053 -127.3412 -133.3013 11.4932 4.6054 3.3639

JOB |

Energies

Energy Value Units
SCF Done: -988.031905725 Eh
Zero-point correction 0.399003 Eh
Thermal correction to Energy 0.419171 Eh
Thermal correction to Enthalpy 0.420115 Eh
Thermal correction to Gibbs Free Energy 0.351366 Eh
Sum of electronic and zero-point Energies -987.632903 Eh
Sum of electronic and thermal Energies -987.612735 Eh
Sum of electronic and thermal Enthalpies -987.611791 Eh
Sum of electronic and thermal Free Energies -987.680540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4257 -0.1450 5.0205 5.2211

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8084 -127.6583 -133.4600 -12.1277 -4.3713 3.5106

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