GENERAL INFO

Title: 000044355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 31 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: -982.511358433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6033 0.5645 -2.6677 3.7700

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5884 -125.6173 -128.9528 19.1470 2.8763 7.1470

JOB |

Energies

Energy Value Units
SCF Done: -982.511277664 Eh
Zero-point correction 0.448797 Eh
Thermal correction to Energy 0.474032 Eh
Thermal correction to Enthalpy 0.474977 Eh
Thermal correction to Gibbs Free Energy 0.391210 Eh
Sum of electronic and zero-point Energies -982.062481 Eh
Sum of electronic and thermal Energies -982.037245 Eh
Sum of electronic and thermal Enthalpies -982.036301 Eh
Sum of electronic and thermal Free Energies -982.120067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6524 1.2037 -2.3949 3.7709

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7386 -150.2586 -129.0280 16.7179 -5.7785 -6.7951

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