GENERAL INFO

Title: 000104276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 27 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: -904.183221074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9177 1.1424 -0.8776 1.7080

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0531 -112.5725 -119.7985 -1.7591 -5.6287 3.2551

JOB |

Energies

Energy Value Units
SCF Done: -904.183227808 Eh
Zero-point correction 0.396329 Eh
Thermal correction to Energy 0.420192 Eh
Thermal correction to Enthalpy 0.421136 Eh
Thermal correction to Gibbs Free Energy 0.336075 Eh
Sum of electronic and zero-point Energies -903.786899 Eh
Sum of electronic and thermal Energies -903.763036 Eh
Sum of electronic and thermal Enthalpies -903.762091 Eh
Sum of electronic and thermal Free Energies -903.847152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9105 -1.1439 -0.8830 1.7080

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1331 -112.5808 -119.9377 -1.6687 5.7777 -3.2915

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