GENERAL INFO

Title: 000159513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 3 O 10
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: -1538.15249247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7641 4.3725 -2.1933 10.0369

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0197 -171.2379 -172.3447 15.4213 11.1665 -7.1541

JOB |

Energies

Energy Value Units
SCF Done: -1538.15249707 Eh
Zero-point correction 0.402285 Eh
Thermal correction to Energy 0.431237 Eh
Thermal correction to Enthalpy 0.432182 Eh
Thermal correction to Gibbs Free Energy 0.340360 Eh
Sum of electronic and zero-point Energies -1537.750212 Eh
Sum of electronic and thermal Energies -1537.721260 Eh
Sum of electronic and thermal Enthalpies -1537.720316 Eh
Sum of electronic and thermal Free Energies -1537.812138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6222 4.7578 -1.9381 10.0367

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8082 -171.9982 -173.3429 15.3014 10.3170 -7.4497

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