GENERAL INFO

Title: 000268109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H23NO
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: -524.091082543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9162 1.3276 1.3916 2.7150

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4084 -77.3532 -78.0461 7.0230 5.7805 0.2831

JOB |

Energies

Energy Value Units
SCF Done: -524.091001788 Eh
Zero-point correction 0.316133 Eh
Thermal correction to Energy 0.332716 Eh
Thermal correction to Enthalpy 0.333661 Eh
Thermal correction to Gibbs Free Energy 0.271373 Eh
Sum of electronic and zero-point Energies -523.774868 Eh
Sum of electronic and thermal Energies -523.758285 Eh
Sum of electronic and thermal Enthalpies -523.757341 Eh
Sum of electronic and thermal Free Energies -523.819629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0951 -1.1371 1.3007 2.7156

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0112 -76.5200 -77.4373 5.6884 -5.1126 -1.0458

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