GENERAL INFO

Title: 000202530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -805.362261629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2984 1.1145 -3.0613 3.5071

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7851 -113.7679 -110.8915 3.5691 4.7577 9.1284

JOB |

Energies

Energy Value Units
SCF Done: -805.362142070 Eh
Zero-point correction 0.326567 Eh
Thermal correction to Energy 0.345122 Eh
Thermal correction to Enthalpy 0.346066 Eh
Thermal correction to Gibbs Free Energy 0.274822 Eh
Sum of electronic and zero-point Energies -805.035575 Eh
Sum of electronic and thermal Energies -805.017020 Eh
Sum of electronic and thermal Enthalpies -805.016076 Eh
Sum of electronic and thermal Free Energies -805.087320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8044 2.7350 -2.0423 3.5070

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0496 -106.5544 -119.2272 4.6429 3.3402 5.3010

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