GENERAL INFO

Title: 000191691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -1102.36159213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9957 -0.9575 -0.0395 1.3820

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0599 -135.5983 -127.0040 -0.2067 6.0760 0.1596

JOB |

Energies

Energy Value Units
SCF Done: -1102.36159876 Eh
Zero-point correction 0.276841 Eh
Thermal correction to Energy 0.297014 Eh
Thermal correction to Enthalpy 0.297958 Eh
Thermal correction to Gibbs Free Energy 0.228552 Eh
Sum of electronic and zero-point Energies -1102.084758 Eh
Sum of electronic and thermal Energies -1102.064585 Eh
Sum of electronic and thermal Enthalpies -1102.063641 Eh
Sum of electronic and thermal Free Energies -1102.133047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9999 0.9520 -0.0611 1.3820

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3184 -135.7977 -126.7326 -0.1488 -5.2566 -0.1430

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