GENERAL INFO

Title: 000200889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -825.388179808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0367 0.2687 -0.0548 0.2767

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6019 -110.9435 -110.2946 -2.1368 0.4109 -1.7440

JOB |

Energies

Energy Value Units
SCF Done: -825.388137102 Eh
Zero-point correction 0.328321 Eh
Thermal correction to Energy 0.347028 Eh
Thermal correction to Enthalpy 0.347972 Eh
Thermal correction to Gibbs Free Energy 0.279000 Eh
Sum of electronic and zero-point Energies -825.059816 Eh
Sum of electronic and thermal Energies -825.041109 Eh
Sum of electronic and thermal Enthalpies -825.040165 Eh
Sum of electronic and thermal Free Energies -825.109137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0373 0.2609 -0.0851 0.2770

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6118 -111.3168 -109.8968 -2.0073 0.7231 -1.6450

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