GENERAL INFO

Title: 000196564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 1 O 11
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: -1581.10028201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3529 -0.1829 -1.2277 6.4731

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.0606 -172.5593 -196.9351 -0.7477 -14.0858 7.7338

JOB |

Energies

Energy Value Units
SCF Done: -1581.10024018 Eh
Zero-point correction 0.429171 Eh
Thermal correction to Energy 0.458474 Eh
Thermal correction to Enthalpy 0.459419 Eh
Thermal correction to Gibbs Free Energy 0.367354 Eh
Sum of electronic and zero-point Energies -1580.671070 Eh
Sum of electronic and thermal Energies -1580.641766 Eh
Sum of electronic and thermal Enthalpies -1580.640822 Eh
Sum of electronic and thermal Free Energies -1580.732886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1962 0.8031 -1.6943 6.4737

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.4979 -186.2101 -185.1688 13.1373 7.4910 -15.2985

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