GENERAL INFO

Title: 000086076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -864.954948162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1606 3.5850 0.2739 3.7781

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5080 -111.5199 -108.3345 -0.7850 -5.2492 -4.4675

JOB |

Energies

Energy Value Units
SCF Done: -864.954950408 Eh
Zero-point correction 0.366102 Eh
Thermal correction to Energy 0.388898 Eh
Thermal correction to Enthalpy 0.389842 Eh
Thermal correction to Gibbs Free Energy 0.313367 Eh
Sum of electronic and zero-point Energies -864.588848 Eh
Sum of electronic and thermal Energies -864.566052 Eh
Sum of electronic and thermal Enthalpies -864.565108 Eh
Sum of electronic and thermal Free Energies -864.641584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2339 3.5575 0.3106 3.7782

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4301 -111.5805 -108.5249 -0.4949 -5.1841 -4.5125

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