GENERAL INFO

Title: 000137333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71233
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: -827.595504976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0152 -0.7261 0.4226 4.1021

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7855 -101.2581 -117.7903 7.4895 3.2271 1.8403

JOB |

Energies

Energy Value Units
SCF Done: -827.595499858 Eh
Zero-point correction 0.360399 Eh
Thermal correction to Energy 0.378787 Eh
Thermal correction to Enthalpy 0.379732 Eh
Thermal correction to Gibbs Free Energy 0.314309 Eh
Sum of electronic and zero-point Energies -827.235101 Eh
Sum of electronic and thermal Energies -827.216712 Eh
Sum of electronic and thermal Enthalpies -827.215768 Eh
Sum of electronic and thermal Free Energies -827.281190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0046 0.7845 0.4193 4.1022

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7141 -101.4492 -117.9096 8.2038 -3.0178 -1.3848

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