GENERAL INFO

Title: 000040655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1056.39313810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3544 -2.4879 5.7918 6.7289

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9431 -134.1361 -146.7664 4.1812 4.7462 4.2618

JOB |

Energies

Energy Value Units
SCF Done: -1056.39313086 Eh
Zero-point correction 0.417946 Eh
Thermal correction to Energy 0.444667 Eh
Thermal correction to Enthalpy 0.445611 Eh
Thermal correction to Gibbs Free Energy 0.359591 Eh
Sum of electronic and zero-point Energies -1055.975185 Eh
Sum of electronic and thermal Energies -1055.948464 Eh
Sum of electronic and thermal Enthalpies -1055.947519 Eh
Sum of electronic and thermal Free Energies -1056.033540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4638 2.4617 5.7576 6.7291

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6368 -133.8309 -147.4901 4.8877 -3.7178 -4.4847

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