GENERAL INFO

Title: 000241797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11NO2
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: -782.394264750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0663 2.8476 -2.1825 3.5884

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1846 -107.3550 -108.3960 8.1833 -4.0723 0.2061

JOB |

Energies

Energy Value Units
SCF Done: -782.394243286 Eh
Zero-point correction 0.218056 Eh
Thermal correction to Energy 0.231917 Eh
Thermal correction to Enthalpy 0.232861 Eh
Thermal correction to Gibbs Free Energy 0.176391 Eh
Sum of electronic and zero-point Energies -782.176187 Eh
Sum of electronic and thermal Energies -782.162326 Eh
Sum of electronic and thermal Enthalpies -782.161382 Eh
Sum of electronic and thermal Free Energies -782.217852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0887 -3.5863 0.0778 3.5883

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9590 -106.0176 -107.8836 -10.6159 -0.3722 0.0500

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