GENERAL INFO

Title: 000262945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13FO3
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: -599.343866220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0769 2.5842 -0.4599 4.0443

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6411 -64.6948 -70.4775 4.7536 1.3715 0.1457

JOB |

Energies

Energy Value Units
SCF Done: -599.343858272 Eh
Zero-point correction 0.195833 Eh
Thermal correction to Energy 0.209147 Eh
Thermal correction to Enthalpy 0.210091 Eh
Thermal correction to Gibbs Free Energy 0.154241 Eh
Sum of electronic and zero-point Energies -599.148025 Eh
Sum of electronic and thermal Energies -599.134711 Eh
Sum of electronic and thermal Enthalpies -599.133767 Eh
Sum of electronic and thermal Free Energies -599.189617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0326 -1.6307 -2.1215 4.0444

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0445 -69.3312 -66.1518 -0.9839 -5.2606 2.1395

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