GENERAL INFO

Title: 000108053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 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: -940.997058650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1476 1.0245 0.6787 2.4743

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6921 -124.7093 -117.0142 -5.3622 4.9518 0.0507

JOB |

Energies

Energy Value Units
SCF Done: -940.996924442 Eh
Zero-point correction 0.380791 Eh
Thermal correction to Energy 0.402638 Eh
Thermal correction to Enthalpy 0.403582 Eh
Thermal correction to Gibbs Free Energy 0.329561 Eh
Sum of electronic and zero-point Energies -940.616133 Eh
Sum of electronic and thermal Energies -940.594287 Eh
Sum of electronic and thermal Enthalpies -940.593342 Eh
Sum of electronic and thermal Free Energies -940.667363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9637 -0.4050 1.4506 2.4748

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0002 -122.2507 -119.6881 -7.8896 -0.2912 2.3376

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