GENERAL INFO

Title: 000181481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 F 3 N 3 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: -1382.39277886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0994 4.3265 0.2370 5.3274

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2203 -160.1302 -145.9591 5.2596 0.1505 5.2344

JOB |

Energies

Energy Value Units
SCF Done: -1382.39275840 Eh
Zero-point correction 0.318233 Eh
Thermal correction to Energy 0.344555 Eh
Thermal correction to Enthalpy 0.345499 Eh
Thermal correction to Gibbs Free Energy 0.260544 Eh
Sum of electronic and zero-point Energies -1382.074525 Eh
Sum of electronic and thermal Energies -1382.048204 Eh
Sum of electronic and thermal Enthalpies -1382.047259 Eh
Sum of electronic and thermal Free Energies -1382.132214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4191 3.3952 2.2716 5.3271

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9628 -159.5377 -145.2179 4.4276 3.0697 -4.1815

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