GENERAL INFO

Title: 000094541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -653.104094359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4997 -1.7332 0.1129 1.8073

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3692 -83.9926 -92.1013 2.7269 1.1808 3.9013

JOB |

Energies

Energy Value Units
SCF Done: -653.104084073 Eh
Zero-point correction 0.300762 Eh
Thermal correction to Energy 0.318313 Eh
Thermal correction to Enthalpy 0.319257 Eh
Thermal correction to Gibbs Free Energy 0.255164 Eh
Sum of electronic and zero-point Energies -652.803322 Eh
Sum of electronic and thermal Energies -652.785771 Eh
Sum of electronic and thermal Enthalpies -652.784827 Eh
Sum of electronic and thermal Free Energies -652.848920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4415 -1.7370 -0.2291 1.8068

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1959 -83.8197 -92.4625 -2.3361 1.5693 -3.3707

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