GENERAL INFO

Title: 000200011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 1 O 1
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: -752.446471746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0237 -0.2699 1.7167 2.0169

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5881 -112.4318 -106.6046 3.7472 -2.8177 -3.6935

JOB |

Energies

Energy Value Units
SCF Done: -752.446423125 Eh
Zero-point correction 0.357078 Eh
Thermal correction to Energy 0.373762 Eh
Thermal correction to Enthalpy 0.374706 Eh
Thermal correction to Gibbs Free Energy 0.311413 Eh
Sum of electronic and zero-point Energies -752.089345 Eh
Sum of electronic and thermal Energies -752.072661 Eh
Sum of electronic and thermal Enthalpies -752.071717 Eh
Sum of electronic and thermal Free Energies -752.135010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0508 1.0562 1.3595 2.0169

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2060 -107.6099 -111.2631 4.8576 0.8424 4.4326

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