GENERAL INFO

Title: 000067796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 F 1 O 1
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: -409.817817403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2232 -2.8771 0.2512 3.6446

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7152 -48.4383 -51.6236 5.8870 -0.1131 -1.1528

JOB |

Energies

Energy Value Units
SCF Done: -409.817836663 Eh
Zero-point correction 0.159692 Eh
Thermal correction to Energy 0.169401 Eh
Thermal correction to Enthalpy 0.170345 Eh
Thermal correction to Gibbs Free Energy 0.123316 Eh
Sum of electronic and zero-point Energies -409.658145 Eh
Sum of electronic and thermal Energies -409.648436 Eh
Sum of electronic and thermal Enthalpies -409.647491 Eh
Sum of electronic and thermal Free Energies -409.694520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1592 2.6766 -1.2071 3.6446

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7547 -50.1755 -50.2220 -5.7639 2.2740 -2.0529

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