GENERAL INFO

Title: 000163314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101019
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: -827.573702433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0600 -1.5860 1.5742 2.2354

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6025 -116.1715 -114.5641 1.0030 -6.6811 9.4217

JOB |

Energies

Energy Value Units
SCF Done: -827.573618719 Eh
Zero-point correction 0.357863 Eh
Thermal correction to Energy 0.376615 Eh
Thermal correction to Enthalpy 0.377560 Eh
Thermal correction to Gibbs Free Energy 0.309144 Eh
Sum of electronic and zero-point Energies -827.215755 Eh
Sum of electronic and thermal Energies -827.197003 Eh
Sum of electronic and thermal Enthalpies -827.196059 Eh
Sum of electronic and thermal Free Energies -827.264474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2723 1.7458 1.3693 2.2354

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7991 -118.5413 -114.2007 -1.0210 3.6352 -9.3873

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