GENERAL INFO

Title: 000232613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23NO4
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: -939.752192794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5004 0.6129 1.5835 4.8101

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0008 -100.1361 -120.4142 -3.8596 -4.0891 -0.5765

JOB |

Energies

Energy Value Units
SCF Done: -939.752125034 Eh
Zero-point correction 0.360726 Eh
Thermal correction to Energy 0.380637 Eh
Thermal correction to Enthalpy 0.381582 Eh
Thermal correction to Gibbs Free Energy 0.310679 Eh
Sum of electronic and zero-point Energies -939.391399 Eh
Sum of electronic and thermal Energies -939.371488 Eh
Sum of electronic and thermal Enthalpies -939.370543 Eh
Sum of electronic and thermal Free Energies -939.441446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4926 0.1608 -1.7117 4.8103

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4078 -99.9740 -120.4678 2.2965 -4.3537 -1.9714

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