GENERAL INFO

Title: 000170654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -1303.90162326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3773 -1.0854 1.2536 4.6809

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1913 -156.3572 -133.3391 7.7299 0.6398 12.6335

JOB |

Energies

Energy Value Units
SCF Done: -1303.90152882 Eh
Zero-point correction 0.263051 Eh
Thermal correction to Energy 0.285534 Eh
Thermal correction to Enthalpy 0.286478 Eh
Thermal correction to Gibbs Free Energy 0.209953 Eh
Sum of electronic and zero-point Energies -1303.638478 Eh
Sum of electronic and thermal Energies -1303.615995 Eh
Sum of electronic and thermal Enthalpies -1303.615050 Eh
Sum of electronic and thermal Free Energies -1303.691576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4221 -1.4812 -0.4021 4.6808

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3516 -158.4419 -130.1535 5.5612 5.3689 -10.3136

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