GENERAL INFO

Title: 000067538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 1 O 3
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: -902.694585665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0897 5.0335 -1.3354 6.6215

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6279 -117.3236 -121.4059 -10.6121 0.5683 1.4224

JOB |

Energies

Energy Value Units
SCF Done: -902.694550256 Eh
Zero-point correction 0.358225 Eh
Thermal correction to Energy 0.380822 Eh
Thermal correction to Enthalpy 0.381766 Eh
Thermal correction to Gibbs Free Energy 0.303504 Eh
Sum of electronic and zero-point Energies -902.336325 Eh
Sum of electronic and thermal Energies -902.313729 Eh
Sum of electronic and thermal Enthalpies -902.312784 Eh
Sum of electronic and thermal Free Energies -902.391046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2736 -4.7231 1.8091 6.6215

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8854 -117.2123 -122.7431 9.6240 0.0909 2.4073

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