GENERAL INFO

Title: 000223022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO5
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: -974.523057349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3995 -2.3668 1.2311 6.9333

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1130 -101.1703 -111.2788 -3.1789 3.3932 1.2945

JOB |

Energies

Energy Value Units
SCF Done: -974.523060729 Eh
Zero-point correction 0.311966 Eh
Thermal correction to Energy 0.333831 Eh
Thermal correction to Enthalpy 0.334775 Eh
Thermal correction to Gibbs Free Energy 0.257934 Eh
Sum of electronic and zero-point Energies -974.211095 Eh
Sum of electronic and thermal Energies -974.189230 Eh
Sum of electronic and thermal Enthalpies -974.188286 Eh
Sum of electronic and thermal Free Energies -974.265127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6388 1.5942 -1.2028 6.9327

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4993 -101.5793 -111.2131 -3.2772 -3.7794 1.2957

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