GENERAL INFO

Title: 000131487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 F 1 N 1 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: -961.660320228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5240 2.7484 0.0322 3.1428

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5955 -122.3514 -113.5381 -0.5996 15.6382 -6.5026

JOB |

Energies

Energy Value Units
SCF Done: -961.660297725 Eh
Zero-point correction 0.315445 Eh
Thermal correction to Energy 0.336673 Eh
Thermal correction to Enthalpy 0.337617 Eh
Thermal correction to Gibbs Free Energy 0.263937 Eh
Sum of electronic and zero-point Energies -961.344852 Eh
Sum of electronic and thermal Energies -961.323625 Eh
Sum of electronic and thermal Enthalpies -961.322681 Eh
Sum of electronic and thermal Free Energies -961.396361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3822 -2.5927 1.1163 3.1430

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4894 -126.4298 -112.2288 -2.7017 -12.2170 -1.7612

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