GENERAL INFO

Title: 000091887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 N 2 O 3
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: -961.597552373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2438 -4.6270 -1.3678 4.9826

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1607 -130.2899 -133.2762 6.1845 7.3344 -8.6146

JOB |

Energies

Energy Value Units
SCF Done: -961.597409885 Eh
Zero-point correction 0.443402 Eh
Thermal correction to Energy 0.467800 Eh
Thermal correction to Enthalpy 0.468745 Eh
Thermal correction to Gibbs Free Energy 0.383570 Eh
Sum of electronic and zero-point Energies -961.154008 Eh
Sum of electronic and thermal Energies -961.129610 Eh
Sum of electronic and thermal Enthalpies -961.128665 Eh
Sum of electronic and thermal Free Energies -961.213839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3124 -4.7360 -0.8248 4.9832

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3212 -138.6076 -126.1217 -8.3183 3.1827 7.2475

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