GENERAL INFO

Title: 000101056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81068
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: -1010.03054545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0646 -0.8887 -0.7651 3.2813

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8810 -133.4350 -126.0786 8.3960 4.3137 -0.9243

JOB |

Energies

Energy Value Units
SCF Done: -1010.03053686 Eh
Zero-point correction 0.261131 Eh
Thermal correction to Energy 0.279860 Eh
Thermal correction to Enthalpy 0.280804 Eh
Thermal correction to Gibbs Free Energy 0.212042 Eh
Sum of electronic and zero-point Energies -1009.769406 Eh
Sum of electronic and thermal Energies -1009.750677 Eh
Sum of electronic and thermal Enthalpies -1009.749732 Eh
Sum of electronic and thermal Free Energies -1009.818495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0837 0.8614 0.7175 3.2812

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9251 -133.2805 -125.8754 -8.4001 -4.8426 -0.7789

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