GENERAL INFO

Title: 000038189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 1 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: -1012.47873870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8628 -2.8140 0.6070 3.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7345 -128.0406 -121.3120 12.2843 -10.1134 -2.1486

JOB |

Energies

Energy Value Units
SCF Done: -1012.47874359 Eh
Zero-point correction 0.316750 Eh
Thermal correction to Energy 0.338187 Eh
Thermal correction to Enthalpy 0.339131 Eh
Thermal correction to Gibbs Free Energy 0.264743 Eh
Sum of electronic and zero-point Energies -1012.161994 Eh
Sum of electronic and thermal Energies -1012.140556 Eh
Sum of electronic and thermal Enthalpies -1012.139612 Eh
Sum of electronic and thermal Free Energies -1012.214001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9220 2.6903 0.9692 3.0045

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0020 -128.3169 -120.8858 12.0044 11.1246 1.5592

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