GENERAL INFO

Title: 000064586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 O 4
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: -900.627561821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5065 1.2927 1.0658 3.0149

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6486 -101.8665 -120.5001 -7.1999 0.0016 -3.2933

JOB |

Energies

Energy Value Units
SCF Done: -900.627560259 Eh
Zero-point correction 0.337598 Eh
Thermal correction to Energy 0.355160 Eh
Thermal correction to Enthalpy 0.356104 Eh
Thermal correction to Gibbs Free Energy 0.290425 Eh
Sum of electronic and zero-point Energies -900.289962 Eh
Sum of electronic and thermal Energies -900.272401 Eh
Sum of electronic and thermal Enthalpies -900.271456 Eh
Sum of electronic and thermal Free Energies -900.337135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4868 1.5324 -0.7460 3.0148

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5570 -104.9786 -117.3115 6.6534 1.8614 7.8954

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