GENERAL INFO

Title: 000131227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -1103.56229073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0636 1.1606 1.2978 1.7422

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2588 -135.3922 -136.4008 11.1255 -2.0636 -2.8578

JOB |

Energies

Energy Value Units
SCF Done: -1103.56232285 Eh
Zero-point correction 0.294861 Eh
Thermal correction to Energy 0.317332 Eh
Thermal correction to Enthalpy 0.318276 Eh
Thermal correction to Gibbs Free Energy 0.241056 Eh
Sum of electronic and zero-point Energies -1103.267462 Eh
Sum of electronic and thermal Energies -1103.244991 Eh
Sum of electronic and thermal Enthalpies -1103.244047 Eh
Sum of electronic and thermal Free Energies -1103.321267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0679 -1.5484 0.7966 1.7427

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9817 -137.3776 -134.2536 -1.2145 11.1550 2.0785

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