GENERAL INFO

Title: 000032918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -938.578004069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0314 2.5180 -0.3115 5.6349

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9485 -104.1326 -123.5492 -22.3680 1.3567 0.0101

JOB |

Energies

Energy Value Units
SCF Done: -938.578011088 Eh
Zero-point correction 0.334559 Eh
Thermal correction to Energy 0.356935 Eh
Thermal correction to Enthalpy 0.357879 Eh
Thermal correction to Gibbs Free Energy 0.280283 Eh
Sum of electronic and zero-point Energies -938.243452 Eh
Sum of electronic and thermal Energies -938.221076 Eh
Sum of electronic and thermal Enthalpies -938.220132 Eh
Sum of electronic and thermal Free Energies -938.297728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9329 2.7240 0.0322 5.6351

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3887 -106.4268 -123.5028 -24.4250 0.0565 0.0521

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