GENERAL INFO

Title: 000064509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 F 1 N 3 O 3
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: -1070.90121501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7613 -0.9029 -2.4222 3.1280

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8757 -132.6907 -133.8468 -1.8269 -22.3631 5.9404

JOB |

Energies

Energy Value Units
SCF Done: -1070.90107609 Eh
Zero-point correction 0.319984 Eh
Thermal correction to Energy 0.338527 Eh
Thermal correction to Enthalpy 0.339471 Eh
Thermal correction to Gibbs Free Energy 0.271247 Eh
Sum of electronic and zero-point Energies -1070.581092 Eh
Sum of electronic and thermal Energies -1070.562549 Eh
Sum of electronic and thermal Enthalpies -1070.561605 Eh
Sum of electronic and thermal Free Energies -1070.629829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5804 2.6481 0.5221 3.1277

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1192 -125.6256 -137.8982 20.0713 10.5167 -2.1419

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