GENERAL INFO

Title: 000247672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19NO5
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: -1012.57099450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3523 0.6681 -2.2049 3.2926

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3744 -113.8404 -120.8569 6.0500 -1.0176 0.4774

JOB |

Energies

Energy Value Units
SCF Done: -1012.57102358 Eh
Zero-point correction 0.316301 Eh
Thermal correction to Energy 0.338832 Eh
Thermal correction to Enthalpy 0.339777 Eh
Thermal correction to Gibbs Free Energy 0.261617 Eh
Sum of electronic and zero-point Energies -1012.254723 Eh
Sum of electronic and thermal Energies -1012.232191 Eh
Sum of electronic and thermal Enthalpies -1012.231247 Eh
Sum of electronic and thermal Free Energies -1012.309406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5832 -1.0812 2.6771 3.2928

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1635 -111.0909 -117.8478 7.8729 -4.2371 -3.9727

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