GENERAL INFO

Title: 000232527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139068
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: -856.371224755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2050 -3.5123 -0.0012 3.7132

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7759 -114.1921 -111.2193 -16.2365 -0.0074 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -856.371226023 Eh
Zero-point correction 0.202928 Eh
Thermal correction to Energy 0.217372 Eh
Thermal correction to Enthalpy 0.218316 Eh
Thermal correction to Gibbs Free Energy 0.160997 Eh
Sum of electronic and zero-point Energies -856.168298 Eh
Sum of electronic and thermal Energies -856.153854 Eh
Sum of electronic and thermal Enthalpies -856.152910 Eh
Sum of electronic and thermal Free Energies -856.210229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1692 -3.5243 0.0012 3.7132

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2587 -114.5535 -111.2192 15.7253 -0.0073 0.0022

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