GENERAL INFO

Title: 000289295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H25NO5
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: -1016.15944959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1028 -0.8203 -1.5344 1.7429

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8375 -117.1593 -131.4656 2.4374 0.1936 -3.7584

JOB |

Energies

Energy Value Units
SCF Done: -1016.15946758 Eh
Zero-point correction 0.385256 Eh
Thermal correction to Energy 0.408578 Eh
Thermal correction to Enthalpy 0.409522 Eh
Thermal correction to Gibbs Free Energy 0.329532 Eh
Sum of electronic and zero-point Energies -1015.774212 Eh
Sum of electronic and thermal Energies -1015.750890 Eh
Sum of electronic and thermal Enthalpies -1015.749945 Eh
Sum of electronic and thermal Free Energies -1015.829935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2146 -0.1160 -1.7258 1.7430

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9170 -116.5115 -132.2719 -2.6345 0.2475 2.2832

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