GENERAL INFO

Title: 000030065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 1 O 2
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: -827.562916020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7731 2.8965 -1.2658 3.2542

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4014 -102.6208 -116.0029 3.9917 5.8340 -0.5758

JOB |

Energies

Energy Value Units
SCF Done: -827.562908102 Eh
Zero-point correction 0.356880 Eh
Thermal correction to Energy 0.377108 Eh
Thermal correction to Enthalpy 0.378052 Eh
Thermal correction to Gibbs Free Energy 0.307784 Eh
Sum of electronic and zero-point Energies -827.206028 Eh
Sum of electronic and thermal Energies -827.185800 Eh
Sum of electronic and thermal Enthalpies -827.184856 Eh
Sum of electronic and thermal Free Energies -827.255125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8398 -2.9120 1.1846 3.2540

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3745 -102.5207 -116.2251 -3.2220 -6.0013 0.1044

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