GENERAL INFO

Title: 000254855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25NO5
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: -1130.30894598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0213 1.2345 -1.3258 4.4105

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1854 -129.8267 -150.7168 8.0731 -8.6758 -0.5070

JOB |

Energies

Energy Value Units
SCF Done: -1130.30897560 Eh
Zero-point correction 0.403284 Eh
Thermal correction to Energy 0.427146 Eh
Thermal correction to Enthalpy 0.428090 Eh
Thermal correction to Gibbs Free Energy 0.351263 Eh
Sum of electronic and zero-point Energies -1129.905692 Eh
Sum of electronic and thermal Energies -1129.881830 Eh
Sum of electronic and thermal Enthalpies -1129.880885 Eh
Sum of electronic and thermal Free Energies -1129.957713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9732 1.2755 1.4283 4.4107

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2702 -129.7511 -151.4135 -8.1520 -8.1054 -0.4070

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