GENERAL INFO

Title: 000060824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 F 3 N 1 O 5
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: -1311.25842593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1046 -7.0973 -4.6543 8.4880

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2428 -134.5753 -141.6185 -22.6673 -0.2325 0.1669

JOB |

Energies

Energy Value Units
SCF Done: -1311.25847512 Eh
Zero-point correction 0.317717 Eh
Thermal correction to Energy 0.341890 Eh
Thermal correction to Enthalpy 0.342834 Eh
Thermal correction to Gibbs Free Energy 0.259402 Eh
Sum of electronic and zero-point Energies -1310.940759 Eh
Sum of electronic and thermal Energies -1310.916585 Eh
Sum of electronic and thermal Enthalpies -1310.915641 Eh
Sum of electronic and thermal Free Energies -1310.999073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3205 -8.4033 1.1510 8.4878

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3988 -138.0055 -141.7548 23.2791 10.0960 1.2799

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