GENERAL INFO

Title: 000133708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -879.519182676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7012 0.6506 -0.0015 6.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.9308 -85.5821 -126.1537 -17.5059 -0.0055 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -879.519181739 Eh
Zero-point correction 0.307610 Eh
Thermal correction to Energy 0.325652 Eh
Thermal correction to Enthalpy 0.326596 Eh
Thermal correction to Gibbs Free Energy 0.262351 Eh
Sum of electronic and zero-point Energies -879.211571 Eh
Sum of electronic and thermal Energies -879.193530 Eh
Sum of electronic and thermal Enthalpies -879.192586 Eh
Sum of electronic and thermal Free Energies -879.256831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4209 0.8778 0.0008 6.4806

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.3952 -85.8120 -126.1535 16.7528 -0.0044 -0.0021

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