GENERAL INFO

Title: 000267525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19NO6
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: -1087.62470436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5568 -1.1580 -0.0184 7.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7798 -142.6928 -130.3458 9.7015 3.7899 -9.2045

JOB |

Energies

Energy Value Units
SCF Done: -1087.62466218 Eh
Zero-point correction 0.320124 Eh
Thermal correction to Energy 0.343817 Eh
Thermal correction to Enthalpy 0.344761 Eh
Thermal correction to Gibbs Free Energy 0.262928 Eh
Sum of electronic and zero-point Energies -1087.304538 Eh
Sum of electronic and thermal Energies -1087.280846 Eh
Sum of electronic and thermal Enthalpies -1087.279901 Eh
Sum of electronic and thermal Free Energies -1087.361734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2148 -4.4074 0.6243 7.6445

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3543 -153.2227 -126.2253 0.6315 -1.3315 5.2954

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