GENERAL INFO

Title: 000001657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 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: -368.375792954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2241 -0.2019 -0.9318 2.4199

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6509 -37.3230 -33.1614 -1.9776 -5.2550 2.7123

JOB |

Energies

Energy Value Units
SCF Done: -368.375786942 Eh
Zero-point correction 0.103438 Eh
Thermal correction to Energy 0.110352 Eh
Thermal correction to Enthalpy 0.111297 Eh
Thermal correction to Gibbs Free Energy 0.072584 Eh
Sum of electronic and zero-point Energies -368.272349 Eh
Sum of electronic and thermal Energies -368.265435 Eh
Sum of electronic and thermal Enthalpies -368.264490 Eh
Sum of electronic and thermal Free Energies -368.303203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1063 -0.4303 1.1109 2.4199

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5511 -36.5783 -32.9251 1.5549 -3.7894 -3.4702

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