GENERAL INFO

Title: 000055691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 1 O 5
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: -1091.03401777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5140 2.6170 -0.9312 3.7464

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1239 -135.4927 -138.7281 1.2997 11.2830 8.0667

JOB |

Energies

Energy Value Units
SCF Done: -1091.03402809 Eh
Zero-point correction 0.376885 Eh
Thermal correction to Energy 0.399939 Eh
Thermal correction to Enthalpy 0.400884 Eh
Thermal correction to Gibbs Free Energy 0.321613 Eh
Sum of electronic and zero-point Energies -1090.657143 Eh
Sum of electronic and thermal Energies -1090.634089 Eh
Sum of electronic and thermal Enthalpies -1090.633145 Eh
Sum of electronic and thermal Free Energies -1090.712415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5593 2.5600 -0.9663 3.7466

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6991 -135.4798 -139.0154 0.8557 11.0839 7.8143

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