GENERAL INFO

Title: 000247237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151088
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: -1046.97822706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9947 -2.3627 5.0831 7.5078

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5741 -123.5104 -137.9903 -8.9933 9.9735 4.8460

JOB |

Energies

Energy Value Units
SCF Done: -1046.97817908 Eh
Zero-point correction 0.257718 Eh
Thermal correction to Energy 0.277192 Eh
Thermal correction to Enthalpy 0.278136 Eh
Thermal correction to Gibbs Free Energy 0.206937 Eh
Sum of electronic and zero-point Energies -1046.720461 Eh
Sum of electronic and thermal Energies -1046.700987 Eh
Sum of electronic and thermal Enthalpies -1046.700043 Eh
Sum of electronic and thermal Free Energies -1046.771242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1150 5.4951 -0.0897 7.5078

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8888 -134.1407 -123.5415 -11.8768 0.7337 -2.7220

Report data Creative Commons License
This HTML file Creative Commons License