GENERAL INFO

Title: 000131916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 2 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: -1145.23239718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3676 -0.9548 1.5922 3.0087

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2256 -151.4439 -136.8197 -7.7097 -5.2267 -3.0426

JOB |

Energies

Energy Value Units
SCF Done: -1145.23247902 Eh
Zero-point correction 0.371671 Eh
Thermal correction to Energy 0.395738 Eh
Thermal correction to Enthalpy 0.396682 Eh
Thermal correction to Gibbs Free Energy 0.314844 Eh
Sum of electronic and zero-point Energies -1144.860808 Eh
Sum of electronic and thermal Energies -1144.836741 Eh
Sum of electronic and thermal Enthalpies -1144.835797 Eh
Sum of electronic and thermal Free Energies -1144.917635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0079 1.8119 1.3198 3.0094

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4472 -145.1244 -138.4747 -13.4542 8.2663 3.3247

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