GENERAL INFO

Title: 000090506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 31 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: -907.506969499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1312 1.3123 1.2578 2.8012

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5737 -131.8663 -126.5088 2.9803 15.1990 2.1230

JOB |

Energies

Energy Value Units
SCF Done: -907.506810294 Eh
Zero-point correction 0.449040 Eh
Thermal correction to Energy 0.472151 Eh
Thermal correction to Enthalpy 0.473095 Eh
Thermal correction to Gibbs Free Energy 0.393365 Eh
Sum of electronic and zero-point Energies -907.057770 Eh
Sum of electronic and thermal Energies -907.034660 Eh
Sum of electronic and thermal Enthalpies -907.033715 Eh
Sum of electronic and thermal Free Energies -907.113446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1393 -1.0678 1.4595 2.8013

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9145 -132.3587 -125.8374 0.2799 -15.5051 -1.2120

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