GENERAL INFO

Title: 000167754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 1 O 1
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: -405.146742371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7483 -0.1592 -0.3601 0.8456

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3556 -55.3807 -58.5960 -0.2929 0.4902 -0.9988

JOB |

Energies

Energy Value Units
SCF Done: -405.146731915 Eh
Zero-point correction 0.214717 Eh
Thermal correction to Energy 0.224426 Eh
Thermal correction to Enthalpy 0.225370 Eh
Thermal correction to Gibbs Free Energy 0.179953 Eh
Sum of electronic and zero-point Energies -404.932015 Eh
Sum of electronic and thermal Energies -404.922306 Eh
Sum of electronic and thermal Enthalpies -404.921362 Eh
Sum of electronic and thermal Free Energies -404.966779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7074 0.0145 0.4626 0.8454

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2987 -55.1443 -59.0090 -0.0258 0.3627 -0.2245

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