GENERAL INFO

Title: 000093242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 F 1 N 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: -422.482599733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7224 -1.1765 -2.3797 2.7512

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6459 -41.2973 -43.2910 7.2250 -3.6167 1.0095

JOB |

Energies

Energy Value Units
SCF Done: -422.482603219 Eh
Zero-point correction 0.096671 Eh
Thermal correction to Energy 0.104639 Eh
Thermal correction to Enthalpy 0.105583 Eh
Thermal correction to Gibbs Free Energy 0.063982 Eh
Sum of electronic and zero-point Energies -422.385932 Eh
Sum of electronic and thermal Energies -422.377964 Eh
Sum of electronic and thermal Enthalpies -422.377020 Eh
Sum of electronic and thermal Free Energies -422.418621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7185 -1.1488 -2.3944 2.7512

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1039 -42.0374 -43.2542 7.1869 -3.0664 1.1917

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