GENERAL INFO

Title: 000281642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO5
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: -1046.97065763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7644 5.9851 -1.1955 7.1708

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0406 -139.9136 -120.4545 7.4802 -0.3569 -8.7397

JOB |

Energies

Energy Value Units
SCF Done: -1046.97065859 Eh
Zero-point correction 0.257373 Eh
Thermal correction to Energy 0.276904 Eh
Thermal correction to Enthalpy 0.277849 Eh
Thermal correction to Gibbs Free Energy 0.207574 Eh
Sum of electronic and zero-point Energies -1046.713286 Eh
Sum of electronic and thermal Energies -1046.693754 Eh
Sum of electronic and thermal Enthalpies -1046.692810 Eh
Sum of electronic and thermal Free Energies -1046.763085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2853 6.3122 0.8825 7.1705

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4189 -129.3637 -127.8598 10.0181 3.4969 -12.4563

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