GENERAL INFO

Title: 000045771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 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: -720.473944043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8095 -3.4250 -1.1979 3.7177

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5773 -100.7977 -91.1224 6.2980 10.1964 -0.7328

JOB |

Energies

Energy Value Units
SCF Done: -720.473957608 Eh
Zero-point correction 0.330798 Eh
Thermal correction to Energy 0.350148 Eh
Thermal correction to Enthalpy 0.351092 Eh
Thermal correction to Gibbs Free Energy 0.279045 Eh
Sum of electronic and zero-point Energies -720.143160 Eh
Sum of electronic and thermal Energies -720.123809 Eh
Sum of electronic and thermal Enthalpies -720.122865 Eh
Sum of electronic and thermal Free Energies -720.194913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8101 -3.4680 -1.0667 3.7177

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4966 -100.9079 -91.0158 6.4677 9.8818 -0.3006

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