GENERAL INFO

Title: 000023181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 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: -1072.64942767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0081 -2.7525 -0.0502 2.7529

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8268 -140.9665 -131.9107 -0.1994 10.4466 -0.2507

JOB |

Energies

Energy Value Units
SCF Done: -1072.64931560 Eh
Zero-point correction 0.424090 Eh
Thermal correction to Energy 0.450369 Eh
Thermal correction to Enthalpy 0.451313 Eh
Thermal correction to Gibbs Free Energy 0.364105 Eh
Sum of electronic and zero-point Energies -1072.225226 Eh
Sum of electronic and thermal Energies -1072.198946 Eh
Sum of electronic and thermal Enthalpies -1072.198002 Eh
Sum of electronic and thermal Free Energies -1072.285210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7534 0.0038 -0.0057 2.7534

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3186 -117.5349 -137.1998 -0.0272 0.0476 5.7529

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