GENERAL INFO

Title: 000210877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N2O2
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: -880.483306805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0304 -2.3647 4.2815 4.9985

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9340 -111.8978 -123.2881 14.2475 -31.1001 4.5917

JOB |

Energies

Energy Value Units
SCF Done: -880.483313686 Eh
Zero-point correction 0.332523 Eh
Thermal correction to Energy 0.350747 Eh
Thermal correction to Enthalpy 0.351691 Eh
Thermal correction to Gibbs Free Energy 0.283548 Eh
Sum of electronic and zero-point Energies -880.150791 Eh
Sum of electronic and thermal Energies -880.132566 Eh
Sum of electronic and thermal Enthalpies -880.131622 Eh
Sum of electronic and thermal Free Energies -880.199766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0251 -2.4447 4.2376 4.9985

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3704 -112.2560 -123.2649 14.2889 -29.8692 4.9835

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