GENERAL INFO

Title: 000147495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 N 1 O 3
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: -856.346737594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0361 7.9339 -0.0002 9.3973

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8044 -107.1311 -110.8496 -18.9955 0.0018 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -856.346735384 Eh
Zero-point correction 0.201637 Eh
Thermal correction to Energy 0.215632 Eh
Thermal correction to Enthalpy 0.216576 Eh
Thermal correction to Gibbs Free Energy 0.160948 Eh
Sum of electronic and zero-point Energies -856.145098 Eh
Sum of electronic and thermal Energies -856.131104 Eh
Sum of electronic and thermal Enthalpies -856.130159 Eh
Sum of electronic and thermal Free Energies -856.185788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9822 7.9679 -0.0002 9.3973

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9779 -107.9547 -110.8496 -18.7407 0.0012 0.0025

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