GENERAL INFO

Title: 000143133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -498.446904671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9740 5.1044 0.2049 5.2005

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1551 -76.6431 -66.1930 -3.8191 0.1931 -0.6594

JOB |

Energies

Energy Value Units
SCF Done: -498.446892900 Eh
Zero-point correction 0.232931 Eh
Thermal correction to Energy 0.245149 Eh
Thermal correction to Enthalpy 0.246093 Eh
Thermal correction to Gibbs Free Energy 0.196039 Eh
Sum of electronic and zero-point Energies -498.213962 Eh
Sum of electronic and thermal Energies -498.201744 Eh
Sum of electronic and thermal Enthalpies -498.200800 Eh
Sum of electronic and thermal Free Energies -498.250854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8657 -5.1259 -0.1513 5.2006

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9903 -77.2506 -66.1739 -3.6065 -0.4315 -0.1917

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