GENERAL INFO

Title: 000133902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 N 1 O 4
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: -1010.00793096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3426 7.5088 -2.1596 8.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4836 -135.1385 -129.1540 -12.2532 6.9933 -2.5656

JOB |

Energies

Energy Value Units
SCF Done: -1010.00795329 Eh
Zero-point correction 0.261702 Eh
Thermal correction to Energy 0.280092 Eh
Thermal correction to Enthalpy 0.281036 Eh
Thermal correction to Gibbs Free Energy 0.212694 Eh
Sum of electronic and zero-point Energies -1009.746251 Eh
Sum of electronic and thermal Energies -1009.727861 Eh
Sum of electronic and thermal Enthalpies -1009.726917 Eh
Sum of electronic and thermal Free Energies -1009.795259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2643 -7.6608 -1.6488 8.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7812 -135.4359 -129.3925 -11.6960 -5.9683 3.1221

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