GENERAL INFO

Title: 000151081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 31 F 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -877.474942122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9851 -2.6633 0.0603 3.3222

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1318 -125.8260 -115.8176 1.5401 0.1383 0.2940

JOB |

Energies

Energy Value Units
SCF Done: -877.474943737 Eh
Zero-point correction 0.443842 Eh
Thermal correction to Energy 0.468386 Eh
Thermal correction to Enthalpy 0.469330 Eh
Thermal correction to Gibbs Free Energy 0.383767 Eh
Sum of electronic and zero-point Energies -877.031102 Eh
Sum of electronic and thermal Energies -877.006558 Eh
Sum of electronic and thermal Enthalpies -877.005614 Eh
Sum of electronic and thermal Free Energies -877.091176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9885 -2.6614 0.0072 3.3222

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6625 -125.8377 -115.8088 1.1643 0.0773 0.0386

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