GENERAL INFO

Title: 000047045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -653.723026006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5492 4.5941 0.0016 4.8483

Quadrupole moment

XX YY ZZ XY XZ YZ
1.9957 -53.7753 -78.6744 6.2153 0.0821 0.0212

JOB |

Energies

Energy Value Units
SCF Done: -653.723031827 Eh
Zero-point correction 0.328606 Eh
Thermal correction to Energy 0.345212 Eh
Thermal correction to Enthalpy 0.346157 Eh
Thermal correction to Gibbs Free Energy 0.286053 Eh
Sum of electronic and zero-point Energies -653.394426 Eh
Sum of electronic and thermal Energies -653.377819 Eh
Sum of electronic and thermal Enthalpies -653.376875 Eh
Sum of electronic and thermal Free Energies -653.436979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6453 -3.9074 0.0006 4.2396

Quadrupole moment

XX YY ZZ XY XZ YZ
1.7405 -54.0956 -78.6744 -7.3869 -0.0007 0.0014

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