GENERAL INFO

Title: 000209795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 1 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: -828.606420780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1974 -1.8917 2.9854 3.5398

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2815 -122.7186 -121.8763 -5.4559 4.7831 -2.4198

JOB |

Energies

Energy Value Units
SCF Done: -828.606358039 Eh
Zero-point correction 0.365902 Eh
Thermal correction to Energy 0.386158 Eh
Thermal correction to Enthalpy 0.387102 Eh
Thermal correction to Gibbs Free Energy 0.314138 Eh
Sum of electronic and zero-point Energies -828.240456 Eh
Sum of electronic and thermal Energies -828.220200 Eh
Sum of electronic and thermal Enthalpies -828.219256 Eh
Sum of electronic and thermal Free Energies -828.292220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0584 -0.0118 -3.5392 3.5397

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4839 -124.9148 -120.6127 0.0252 5.7573 -0.1124

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