GENERAL INFO

Title: 000200970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -903.090208785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2866 -3.7233 2.3209 11.1832

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2014 -96.4388 -106.0248 2.4872 -5.0385 1.9948

JOB |

Energies

Energy Value Units
SCF Done: -903.090150540 Eh
Zero-point correction 0.380368 Eh
Thermal correction to Energy 0.398969 Eh
Thermal correction to Enthalpy 0.399913 Eh
Thermal correction to Gibbs Free Energy 0.332766 Eh
Sum of electronic and zero-point Energies -902.709782 Eh
Sum of electronic and thermal Energies -902.691182 Eh
Sum of electronic and thermal Enthalpies -902.690237 Eh
Sum of electronic and thermal Free Energies -902.757385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4152 2.1682 -2.4370 9.9643

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6680 -95.2565 -107.1094 3.1907 1.9102 -0.5142

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