GENERAL INFO

Title: 000067763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1108.30643661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6155 -3.1250 2.1736 5.9827

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8256 -139.9206 -137.7413 6.1554 -5.2503 1.3208

JOB |

Energies

Energy Value Units
SCF Done: -1108.30642730 Eh
Zero-point correction 0.383728 Eh
Thermal correction to Energy 0.410031 Eh
Thermal correction to Enthalpy 0.410975 Eh
Thermal correction to Gibbs Free Energy 0.324077 Eh
Sum of electronic and zero-point Energies -1107.922700 Eh
Sum of electronic and thermal Energies -1107.896396 Eh
Sum of electronic and thermal Enthalpies -1107.895452 Eh
Sum of electronic and thermal Free Energies -1107.982350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8772 3.4590 0.2155 5.9832

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9731 -138.7730 -137.0858 11.3612 1.3372 0.8373

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