GENERAL INFO

Title: 000220384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133501
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: -1130.27295270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0007 -0.8143 -1.3996 5.2563

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5888 -124.7468 -153.9834 -1.3319 24.1655 1.5523

JOB |

Energies

Energy Value Units
SCF Done: -1130.27294865 Eh
Zero-point correction 0.399871 Eh
Thermal correction to Energy 0.426301 Eh
Thermal correction to Enthalpy 0.427245 Eh
Thermal correction to Gibbs Free Energy 0.337898 Eh
Sum of electronic and zero-point Energies -1129.873078 Eh
Sum of electronic and thermal Energies -1129.846648 Eh
Sum of electronic and thermal Enthalpies -1129.845704 Eh
Sum of electronic and thermal Free Energies -1129.935051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0087 -0.9752 -1.2586 5.2557

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.1793 -127.9482 -150.1786 11.3966 19.3760 -9.0425

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