GENERAL INFO

Title: 000259787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159986
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: -1087.77006497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2825 2.5009 -3.8379 5.1180

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9015 -114.2806 -126.2199 12.1116 -2.9916 5.1503

JOB |

Energies

Energy Value Units
SCF Done: -1087.77000433 Eh
Zero-point correction 0.323037 Eh
Thermal correction to Energy 0.346310 Eh
Thermal correction to Enthalpy 0.347254 Eh
Thermal correction to Gibbs Free Energy 0.263915 Eh
Sum of electronic and zero-point Energies -1087.446968 Eh
Sum of electronic and thermal Energies -1087.423695 Eh
Sum of electronic and thermal Enthalpies -1087.422751 Eh
Sum of electronic and thermal Free Energies -1087.506089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4037 0.8213 4.8531 5.1183

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9241 -117.7069 -130.5665 -8.0233 10.7703 -2.9425

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