GENERAL INFO

Title: 000097403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 F 1 N 3 O 4
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: -993.741001906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6382 0.5709 0.5575 1.0218

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1054 -116.5142 -114.5590 2.0445 -7.1263 -5.8654

JOB |

Energies

Energy Value Units
SCF Done: -993.741013944 Eh
Zero-point correction 0.295521 Eh
Thermal correction to Energy 0.315570 Eh
Thermal correction to Enthalpy 0.316515 Eh
Thermal correction to Gibbs Free Energy 0.243506 Eh
Sum of electronic and zero-point Energies -993.445493 Eh
Sum of electronic and thermal Energies -993.425443 Eh
Sum of electronic and thermal Enthalpies -993.424499 Eh
Sum of electronic and thermal Free Energies -993.497508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6285 0.3458 -0.7273 1.0215

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1237 -112.5312 -118.5949 -4.3954 -6.0408 5.0309

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