GENERAL INFO

Title: 000280709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N2O
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: -881.393842853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7638 -0.5262 1.1624 1.4871

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5542 -126.2593 -112.3032 -0.0698 -1.0844 3.1314

JOB |

Energies

Energy Value Units
SCF Done: -881.393708317 Eh
Zero-point correction 0.337208 Eh
Thermal correction to Energy 0.356026 Eh
Thermal correction to Enthalpy 0.356970 Eh
Thermal correction to Gibbs Free Energy 0.287694 Eh
Sum of electronic and zero-point Energies -881.056500 Eh
Sum of electronic and thermal Energies -881.037683 Eh
Sum of electronic and thermal Enthalpies -881.036738 Eh
Sum of electronic and thermal Free Energies -881.106014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7741 -0.7739 -1.0066 1.4871

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5357 -126.8788 -111.6860 -0.1791 -1.0964 0.2758

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