GENERAL INFO

Title: 000201966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121495
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: -827.596277921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4405 -3.0707 -0.3574 3.9386

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9941 -105.6118 -118.6869 -16.7834 -10.3198 -2.7027

JOB |

Energies

Energy Value Units
SCF Done: -827.596246884 Eh
Zero-point correction 0.355039 Eh
Thermal correction to Energy 0.376764 Eh
Thermal correction to Enthalpy 0.377709 Eh
Thermal correction to Gibbs Free Energy 0.300912 Eh
Sum of electronic and zero-point Energies -827.241208 Eh
Sum of electronic and thermal Energies -827.219482 Eh
Sum of electronic and thermal Enthalpies -827.218538 Eh
Sum of electronic and thermal Free Energies -827.295335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3488 -3.1543 0.2107 3.9384

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9815 -106.9537 -117.7361 17.5805 -10.0545 2.4309

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