GENERAL INFO

Title: 000040211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1 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: -903.912805655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6021 1.7566 -1.5779 2.8535

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4941 -115.2129 -127.9895 4.1849 -5.2529 4.9865

JOB |

Energies

Energy Value Units
SCF Done: -903.912786534 Eh
Zero-point correction 0.379826 Eh
Thermal correction to Energy 0.403522 Eh
Thermal correction to Enthalpy 0.404467 Eh
Thermal correction to Gibbs Free Energy 0.323552 Eh
Sum of electronic and zero-point Energies -903.532961 Eh
Sum of electronic and thermal Energies -903.509264 Eh
Sum of electronic and thermal Enthalpies -903.508320 Eh
Sum of electronic and thermal Free Energies -903.589234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0935 1.1352 -1.5729 2.8540

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5735 -111.4160 -128.1278 6.4026 -6.6729 3.1855

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