GENERAL INFO

Title: 000095475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 N 1 O 2
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: -557.642623002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0937 0.2398 -0.3967 2.1444

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0211 -67.7771 -74.1349 0.3798 0.8290 -6.0105

JOB |

Energies

Energy Value Units
SCF Done: -557.642563912 Eh
Zero-point correction 0.252693 Eh
Thermal correction to Energy 0.265635 Eh
Thermal correction to Enthalpy 0.266579 Eh
Thermal correction to Gibbs Free Energy 0.212562 Eh
Sum of electronic and zero-point Energies -557.389871 Eh
Sum of electronic and thermal Energies -557.376929 Eh
Sum of electronic and thermal Enthalpies -557.375985 Eh
Sum of electronic and thermal Free Energies -557.430002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0776 -0.3962 -0.3518 2.1441

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9863 -66.2251 -75.7289 -0.6821 -1.1234 4.7894

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