GENERAL INFO

Title: 000272011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171596
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: -880.526062652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4948 2.7306 -1.1697 3.8793

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1637 -116.8674 -127.7846 13.2022 -3.8977 -4.4234

JOB |

Energies

Energy Value Units
SCF Done: -880.526148336 Eh
Zero-point correction 0.333516 Eh
Thermal correction to Energy 0.350952 Eh
Thermal correction to Enthalpy 0.351897 Eh
Thermal correction to Gibbs Free Energy 0.287052 Eh
Sum of electronic and zero-point Energies -880.192633 Eh
Sum of electronic and thermal Energies -880.175196 Eh
Sum of electronic and thermal Enthalpies -880.174252 Eh
Sum of electronic and thermal Free Energies -880.239097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4406 -1.4887 2.6219 3.8790

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0550 -125.8289 -119.6768 5.7300 -12.6522 -5.9637

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