GENERAL INFO

Title: 000158395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1064.35316668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1993 4.4115 -0.5416 6.8402

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6697 -130.7097 -128.3058 12.7803 0.0670 5.7838

JOB |

Energies

Energy Value Units
SCF Done: -1064.35315595 Eh
Zero-point correction 0.266929 Eh
Thermal correction to Energy 0.287717 Eh
Thermal correction to Enthalpy 0.288661 Eh
Thermal correction to Gibbs Free Energy 0.213293 Eh
Sum of electronic and zero-point Energies -1064.086227 Eh
Sum of electronic and thermal Energies -1064.065439 Eh
Sum of electronic and thermal Enthalpies -1064.064495 Eh
Sum of electronic and thermal Free Energies -1064.139863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0348 4.6220 -0.2721 6.8401

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2133 -133.7621 -126.7237 -12.0287 1.9251 -4.6245

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