GENERAL INFO

Title: 000212501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N2O
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: -880.237895995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1675 -4.6099 2.3426 6.6413

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3387 -128.1037 -125.0747 -13.0172 3.8059 -0.2036

JOB |

Energies

Energy Value Units
SCF Done: -880.237904746 Eh
Zero-point correction 0.316487 Eh
Thermal correction to Energy 0.334637 Eh
Thermal correction to Enthalpy 0.335581 Eh
Thermal correction to Gibbs Free Energy 0.267783 Eh
Sum of electronic and zero-point Energies -879.921418 Eh
Sum of electronic and thermal Energies -879.903268 Eh
Sum of electronic and thermal Enthalpies -879.902324 Eh
Sum of electronic and thermal Free Energies -879.970122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1403 -5.1865 0.2554 6.6414

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5024 -127.1173 -126.5746 12.5180 0.8402 3.3874

Report data Creative Commons License
This HTML file Creative Commons License