GENERAL INFO

Title: 000049005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29978
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: -827.610654561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0366 1.9568 1.3747 2.6064

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0143 -110.1667 -116.7971 10.0617 -1.8952 -0.7313

JOB |

Energies

Energy Value Units
SCF Done: -827.610650013 Eh
Zero-point correction 0.358078 Eh
Thermal correction to Energy 0.376785 Eh
Thermal correction to Enthalpy 0.377729 Eh
Thermal correction to Gibbs Free Energy 0.309740 Eh
Sum of electronic and zero-point Energies -827.252572 Eh
Sum of electronic and thermal Energies -827.233865 Eh
Sum of electronic and thermal Enthalpies -827.232921 Eh
Sum of electronic and thermal Free Energies -827.300910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0415 -1.9486 -1.3827 2.6064

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4326 -109.9152 -116.8320 -10.3657 1.6038 -0.6659

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