GENERAL INFO

Title: 000125914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 2 O 5
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: -1066.69634191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2129 1.3134 -2.3201 4.1750

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2114 -143.6200 -123.5259 5.6458 15.5792 6.7312

JOB |

Energies

Energy Value Units
SCF Done: -1066.69634932 Eh
Zero-point correction 0.315730 Eh
Thermal correction to Energy 0.336915 Eh
Thermal correction to Enthalpy 0.337859 Eh
Thermal correction to Gibbs Free Energy 0.263487 Eh
Sum of electronic and zero-point Energies -1066.380619 Eh
Sum of electronic and thermal Energies -1066.359434 Eh
Sum of electronic and thermal Enthalpies -1066.358490 Eh
Sum of electronic and thermal Free Energies -1066.432863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3623 -1.1902 2.1697 4.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0595 -142.9986 -125.4866 -6.5849 -15.1542 7.0840

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