GENERAL INFO

Title: 000275408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19NO4
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: -937.479004853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6810 -2.3809 -0.4999 4.4123

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9158 -109.1774 -120.7003 9.8069 2.4262 2.8649

JOB |

Energies

Energy Value Units
SCF Done: -937.478948133 Eh
Zero-point correction 0.311965 Eh
Thermal correction to Energy 0.333626 Eh
Thermal correction to Enthalpy 0.334570 Eh
Thermal correction to Gibbs Free Energy 0.257161 Eh
Sum of electronic and zero-point Energies -937.166983 Eh
Sum of electronic and thermal Energies -937.145323 Eh
Sum of electronic and thermal Enthalpies -937.144378 Eh
Sum of electronic and thermal Free Energies -937.221787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4826 2.7072 -0.0870 4.4119

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1484 -107.3901 -121.3761 -8.8859 -0.1254 -0.0513

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