GENERAL INFO

Title: 000215345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25NO5
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: -1092.20613872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6997 2.9537 2.5824 5.3926

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6188 -114.4616 -142.2327 6.3968 8.6121 -16.1989

JOB |

Energies

Energy Value Units
SCF Done: -1092.20600928 Eh
Zero-point correction 0.397243 Eh
Thermal correction to Energy 0.420874 Eh
Thermal correction to Enthalpy 0.421818 Eh
Thermal correction to Gibbs Free Energy 0.341935 Eh
Sum of electronic and zero-point Energies -1091.808766 Eh
Sum of electronic and thermal Energies -1091.785135 Eh
Sum of electronic and thermal Enthalpies -1091.784191 Eh
Sum of electronic and thermal Free Energies -1091.864074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6945 2.6680 -2.8836 5.3928

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1302 -112.4981 -144.5107 -6.3727 9.0937 13.9149

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