GENERAL INFO

Title: 000135771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68711
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): 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: -877.483663458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5186 -0.0075 -1.5470 1.6316

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0439 -127.8889 -117.9465 -8.6623 3.1437 -2.0749

JOB |

Energies

Energy Value Units
SCF Done: -877.483688838 Eh
Zero-point correction 0.442680 Eh
Thermal correction to Energy 0.467454 Eh
Thermal correction to Enthalpy 0.468398 Eh
Thermal correction to Gibbs Free Energy 0.380658 Eh
Sum of electronic and zero-point Energies -877.041008 Eh
Sum of electronic and thermal Energies -877.016235 Eh
Sum of electronic and thermal Enthalpies -877.015291 Eh
Sum of electronic and thermal Free Energies -877.103031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5051 0.2100 -1.5372 1.6316

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0762 -128.2530 -117.6671 -8.1646 -4.4270 0.6321

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