GENERAL INFO

Title: 000137006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 N 2 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: -729.506956113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0004 1.9551 1.9551

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9141 -120.5742 -97.6246 11.1923 -0.0010 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -729.506966790 Eh
Zero-point correction 0.329591 Eh
Thermal correction to Energy 0.347642 Eh
Thermal correction to Enthalpy 0.348586 Eh
Thermal correction to Gibbs Free Energy 0.282338 Eh
Sum of electronic and zero-point Energies -729.177376 Eh
Sum of electronic and thermal Energies -729.159325 Eh
Sum of electronic and thermal Enthalpies -729.158381 Eh
Sum of electronic and thermal Free Energies -729.224628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0004 1.9551 1.9551

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0974 -120.3907 -98.0295 11.4872 0.0011 -0.0040

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