GENERAL INFO

Title: 000155747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -574.633332213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4980 -0.0827 0.0017 1.5003

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0374 -71.3592 -79.4362 2.8108 0.0044 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -574.633331948 Eh
Zero-point correction 0.243848 Eh
Thermal correction to Energy 0.257748 Eh
Thermal correction to Enthalpy 0.258692 Eh
Thermal correction to Gibbs Free Energy 0.202627 Eh
Sum of electronic and zero-point Energies -574.389484 Eh
Sum of electronic and thermal Energies -574.375584 Eh
Sum of electronic and thermal Enthalpies -574.374640 Eh
Sum of electronic and thermal Free Energies -574.430705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4981 0.0815 0.0012 1.5003

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1809 -71.3420 -79.4362 2.6926 -0.0034 0.0010

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