GENERAL INFO

Title: 000180083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 2 O 8
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: -1408.70637483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4291 2.9650 1.8150 4.2409

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5585 -151.5019 -178.5881 -8.2587 -11.2004 8.2328

JOB |

Energies

Energy Value Units
SCF Done: -1408.70632687 Eh
Zero-point correction 0.391461 Eh
Thermal correction to Energy 0.417091 Eh
Thermal correction to Enthalpy 0.418035 Eh
Thermal correction to Gibbs Free Energy 0.336055 Eh
Sum of electronic and zero-point Energies -1408.314866 Eh
Sum of electronic and thermal Energies -1408.289236 Eh
Sum of electronic and thermal Enthalpies -1408.288292 Eh
Sum of electronic and thermal Free Energies -1408.370272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0278 3.1616 1.9680 4.2404

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6167 -153.1632 -179.8189 -9.0239 -10.3117 6.8525

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