GENERAL INFO

Title: 000283918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO6
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: -1122.13440309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8136 -0.9433 2.8892 7.4607

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7948 -123.3766 -126.1785 -1.1412 -0.3143 -5.6717

JOB |

Energies

Energy Value Units
SCF Done: -1122.13440137 Eh
Zero-point correction 0.260754 Eh
Thermal correction to Energy 0.281870 Eh
Thermal correction to Enthalpy 0.282814 Eh
Thermal correction to Gibbs Free Energy 0.205526 Eh
Sum of electronic and zero-point Energies -1121.873648 Eh
Sum of electronic and thermal Energies -1121.852532 Eh
Sum of electronic and thermal Enthalpies -1121.851587 Eh
Sum of electronic and thermal Free Energies -1121.928876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6326 2.7629 -2.0106 7.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7817 -119.7721 -129.9164 -3.2492 -0.0260 -2.1464

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