GENERAL INFO

Title: 000228531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO4
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: -861.237912553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1032 5.5778 -1.3949 7.0636

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3159 -109.6922 -113.3793 12.8727 -9.0632 -4.0408

JOB |

Energies

Energy Value Units
SCF Done: -861.237906971 Eh
Zero-point correction 0.301954 Eh
Thermal correction to Energy 0.320976 Eh
Thermal correction to Enthalpy 0.321920 Eh
Thermal correction to Gibbs Free Energy 0.254005 Eh
Sum of electronic and zero-point Energies -860.935953 Eh
Sum of electronic and thermal Energies -860.916931 Eh
Sum of electronic and thermal Enthalpies -860.915987 Eh
Sum of electronic and thermal Free Energies -860.983902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1964 -5.5005 -1.4249 7.0637

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6418 -108.9582 -113.9843 12.8535 9.5779 3.2692

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