GENERAL INFO

Title: 000191251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115265
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: -902.724379107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6078 1.6024 1.9726 5.2622

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3632 -121.7577 -120.4060 -3.7307 4.9669 -2.1252

JOB |

Energies

Energy Value Units
SCF Done: -902.724386543 Eh
Zero-point correction 0.365267 Eh
Thermal correction to Energy 0.384274 Eh
Thermal correction to Enthalpy 0.385219 Eh
Thermal correction to Gibbs Free Energy 0.317953 Eh
Sum of electronic and zero-point Energies -902.359119 Eh
Sum of electronic and thermal Energies -902.340112 Eh
Sum of electronic and thermal Enthalpies -902.339168 Eh
Sum of electronic and thermal Free Energies -902.406433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5852 -1.5282 -2.0812 5.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3434 -121.8785 -119.7053 4.2910 -5.9393 -2.2906

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