GENERAL INFO

Title: 000129632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 2 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: -879.484657338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8030 2.2056 3.6275 4.3206

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6959 -121.6774 -122.7905 0.3073 10.1760 -8.3988

JOB |

Energies

Energy Value Units
SCF Done: -879.484603438 Eh
Zero-point correction 0.318239 Eh
Thermal correction to Energy 0.338286 Eh
Thermal correction to Enthalpy 0.339230 Eh
Thermal correction to Gibbs Free Energy 0.268496 Eh
Sum of electronic and zero-point Energies -879.166365 Eh
Sum of electronic and thermal Energies -879.146318 Eh
Sum of electronic and thermal Enthalpies -879.145373 Eh
Sum of electronic and thermal Free Energies -879.216107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3054 -3.6922 -2.2243 4.3213

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8031 -129.0145 -116.9470 -1.1371 -6.4850 -6.1163

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