GENERAL INFO

Title: 000290413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15FN4O2
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: -972.472782018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2881 -1.8342 -1.6393 2.4769

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9933 -102.9892 -111.8834 -4.9645 -4.1672 0.6457

JOB |

Energies

Energy Value Units
SCF Done: -972.472756080 Eh
Zero-point correction 0.269690 Eh
Thermal correction to Energy 0.289185 Eh
Thermal correction to Enthalpy 0.290129 Eh
Thermal correction to Gibbs Free Energy 0.221453 Eh
Sum of electronic and zero-point Energies -972.203066 Eh
Sum of electronic and thermal Energies -972.183571 Eh
Sum of electronic and thermal Enthalpies -972.182627 Eh
Sum of electronic and thermal Free Energies -972.251303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2172 -1.9980 1.4471 2.4765

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3749 -102.4704 -111.9814 4.8745 -3.5247 0.1360

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