GENERAL INFO

Title: 000140903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73773
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: -653.106291422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2297 -4.5922 1.4148 4.8107

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3407 -101.5467 -90.0131 1.3978 1.4839 0.7422

JOB |

Energies

Energy Value Units
SCF Done: -653.106279622 Eh
Zero-point correction 0.302838 Eh
Thermal correction to Energy 0.318681 Eh
Thermal correction to Enthalpy 0.319625 Eh
Thermal correction to Gibbs Free Energy 0.258538 Eh
Sum of electronic and zero-point Energies -652.803441 Eh
Sum of electronic and thermal Energies -652.787599 Eh
Sum of electronic and thermal Enthalpies -652.786654 Eh
Sum of electronic and thermal Free Energies -652.847742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0733 -4.3607 2.0291 4.8102

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4435 -100.9292 -90.5057 2.3821 1.0725 2.3316

Report data Creative Commons License
This HTML file Creative Commons License