GENERAL INFO

Title: 000205571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9NO3
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: -856.322894120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0731 2.3677 -1.5327 2.8214

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3336 -113.3648 -114.7785 4.5787 -2.4618 -3.6378

JOB |

Energies

Energy Value Units
SCF Done: -856.322854637 Eh
Zero-point correction 0.200976 Eh
Thermal correction to Energy 0.215714 Eh
Thermal correction to Enthalpy 0.216658 Eh
Thermal correction to Gibbs Free Energy 0.158355 Eh
Sum of electronic and zero-point Energies -856.121879 Eh
Sum of electronic and thermal Energies -856.107141 Eh
Sum of electronic and thermal Enthalpies -856.106196 Eh
Sum of electronic and thermal Free Energies -856.164500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0245 2.2130 -1.7500 2.8214

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1668 -114.2351 -114.2810 3.4125 -2.5919 -3.5143

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