GENERAL INFO

Title: 000246204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H27FO2
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: -989.224794784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0901 3.4229 -4.0016 6.1056

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.4021 -124.8534 -133.9826 -7.3213 -1.6153 7.0034

JOB |

Energies

Energy Value Units
SCF Done: -989.224764448 Eh
Zero-point correction 0.421589 Eh
Thermal correction to Energy 0.442456 Eh
Thermal correction to Enthalpy 0.443400 Eh
Thermal correction to Gibbs Free Energy 0.373294 Eh
Sum of electronic and zero-point Energies -988.803175 Eh
Sum of electronic and thermal Energies -988.782309 Eh
Sum of electronic and thermal Enthalpies -988.781365 Eh
Sum of electronic and thermal Free Energies -988.851470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0359 -3.4361 4.0320 6.1058

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1523 -124.7851 -134.2218 6.2243 2.0790 7.1170

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