GENERAL INFO

Title: 000100109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 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: -1218.97684405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1670 0.8034 -5.4294 5.4911

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2954 -138.2532 -138.5811 3.8550 20.3404 -12.0147

JOB |

Energies

Energy Value Units
SCF Done: -1218.97681912 Eh
Zero-point correction 0.338814 Eh
Thermal correction to Energy 0.362513 Eh
Thermal correction to Enthalpy 0.363457 Eh
Thermal correction to Gibbs Free Energy 0.279173 Eh
Sum of electronic and zero-point Energies -1218.638005 Eh
Sum of electronic and thermal Energies -1218.614306 Eh
Sum of electronic and thermal Enthalpies -1218.613362 Eh
Sum of electronic and thermal Free Energies -1218.697646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0875 0.8948 -5.4169 5.4911

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5675 -137.4827 -138.1423 3.6466 19.6727 -11.0434

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