GENERAL INFO

Title: 000110609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 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: -482.443458392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5845 4.3722 1.1252 4.7846

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2199 -71.0465 -69.8962 16.1842 7.7582 -2.7425

JOB |

Energies

Energy Value Units
SCF Done: -482.443473455 Eh
Zero-point correction 0.243644 Eh
Thermal correction to Energy 0.257730 Eh
Thermal correction to Enthalpy 0.258674 Eh
Thermal correction to Gibbs Free Energy 0.200257 Eh
Sum of electronic and zero-point Energies -482.199829 Eh
Sum of electronic and thermal Energies -482.185743 Eh
Sum of electronic and thermal Enthalpies -482.184799 Eh
Sum of electronic and thermal Free Energies -482.243217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4841 -4.5305 0.4036 4.7845

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1804 -73.2940 -68.8725 18.2514 -5.0760 2.1709

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