GENERAL INFO

Title: 000049166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 N 2 O 5
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: -1032.24058981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6210 1.5323 -0.1258 2.2341

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1302 -129.7484 -130.0794 -4.6623 -10.5852 0.9469

JOB |

Energies

Energy Value Units
SCF Done: -1032.24053460 Eh
Zero-point correction 0.374443 Eh
Thermal correction to Energy 0.397530 Eh
Thermal correction to Enthalpy 0.398474 Eh
Thermal correction to Gibbs Free Energy 0.318542 Eh
Sum of electronic and zero-point Energies -1031.866092 Eh
Sum of electronic and thermal Energies -1031.843005 Eh
Sum of electronic and thermal Enthalpies -1031.842061 Eh
Sum of electronic and thermal Free Energies -1031.921993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5991 -1.5418 0.2350 2.2338

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8373 -129.5763 -130.1766 5.2011 10.2806 1.1092

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