GENERAL INFO

Title: 000158937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 33 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: -908.648308909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1578 1.4584 -2.9420 3.9292

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6784 -123.4843 -127.5904 -7.1112 28.8725 -5.2863

JOB |

Energies

Energy Value Units
SCF Done: -908.648172464 Eh
Zero-point correction 0.470238 Eh
Thermal correction to Energy 0.494504 Eh
Thermal correction to Enthalpy 0.495448 Eh
Thermal correction to Gibbs Free Energy 0.412426 Eh
Sum of electronic and zero-point Energies -908.177935 Eh
Sum of electronic and thermal Energies -908.153669 Eh
Sum of electronic and thermal Enthalpies -908.152724 Eh
Sum of electronic and thermal Free Energies -908.235747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1490 1.8058 2.7496 3.9293

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6063 -122.0898 -129.4151 10.6606 28.0355 4.6418

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