GENERAL INFO

Title: 000014176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1017.48505572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.6873 8.2552 1.1015 17.7610

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8388 -116.8020 -109.4132 -31.0321 -6.9802 -8.9762

JOB |

Energies

Energy Value Units
SCF Done: -1017.48505157 Eh
Zero-point correction 0.407522 Eh
Thermal correction to Energy 0.430503 Eh
Thermal correction to Enthalpy 0.431448 Eh
Thermal correction to Gibbs Free Energy 0.352208 Eh
Sum of electronic and zero-point Energies -1017.077530 Eh
Sum of electronic and thermal Energies -1017.054548 Eh
Sum of electronic and thermal Enthalpies -1017.053604 Eh
Sum of electronic and thermal Free Energies -1017.132844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.2191 -5.1052 1.2142 17.0468

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8927 -122.6227 -112.7129 -14.8103 4.9466 12.3702

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