GENERAL INFO

Title: 000274769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23NO4
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: -977.831433293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0816 -1.7212 0.6792 5.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0260 -126.1605 -127.9142 -4.9385 -8.8920 -4.6835

JOB |

Energies

Energy Value Units
SCF Done: -977.831349964 Eh
Zero-point correction 0.363174 Eh
Thermal correction to Energy 0.385793 Eh
Thermal correction to Enthalpy 0.386737 Eh
Thermal correction to Gibbs Free Energy 0.308346 Eh
Sum of electronic and zero-point Energies -977.468176 Eh
Sum of electronic and thermal Energies -977.445557 Eh
Sum of electronic and thermal Enthalpies -977.444613 Eh
Sum of electronic and thermal Free Energies -977.523004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1152 -1.7526 0.0817 5.4077

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5016 -122.2889 -130.4491 -0.9837 -7.9937 0.5572

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