GENERAL INFO

Title: 000264848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167097
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: -977.905719376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0268 -3.2674 -0.0923 3.2688

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5474 -116.1203 -135.3863 0.1430 -9.2153 0.5850

JOB |

Energies

Energy Value Units
SCF Done: -977.905693542 Eh
Zero-point correction 0.365682 Eh
Thermal correction to Energy 0.388506 Eh
Thermal correction to Enthalpy 0.389450 Eh
Thermal correction to Gibbs Free Energy 0.308051 Eh
Sum of electronic and zero-point Energies -977.540012 Eh
Sum of electronic and thermal Energies -977.517188 Eh
Sum of electronic and thermal Enthalpies -977.516244 Eh
Sum of electronic and thermal Free Energies -977.597642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0054 -3.2691 -0.0049 3.2691

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1471 -116.7438 -135.8031 0.0413 -8.4878 0.0303

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