GENERAL INFO

Title: 000023856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -616.656348245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2003 -1.2758 -0.8984 8.3474

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.9940 -76.7374 -77.1898 6.1817 3.0707 -1.9024

JOB |

Energies

Energy Value Units
SCF Done: -616.656334751 Eh
Zero-point correction 0.335312 Eh
Thermal correction to Energy 0.351266 Eh
Thermal correction to Enthalpy 0.352210 Eh
Thermal correction to Gibbs Free Energy 0.291786 Eh
Sum of electronic and zero-point Energies -616.321023 Eh
Sum of electronic and thermal Energies -616.305069 Eh
Sum of electronic and thermal Enthalpies -616.304125 Eh
Sum of electronic and thermal Free Energies -616.364549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2733 1.2472 -1.1936 7.4754

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.1401 -75.5816 -79.0741 4.4904 -0.5849 1.9576

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