GENERAL INFO

Title: 000011831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 N 1 O 2
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: -705.016714130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7454 0.0443 -0.0011 6.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2572 -80.2930 -94.8254 2.7492 -0.0075 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -705.016713412 Eh
Zero-point correction 0.186269 Eh
Thermal correction to Energy 0.198034 Eh
Thermal correction to Enthalpy 0.198978 Eh
Thermal correction to Gibbs Free Energy 0.147855 Eh
Sum of electronic and zero-point Energies -704.830445 Eh
Sum of electronic and thermal Energies -704.818679 Eh
Sum of electronic and thermal Enthalpies -704.817735 Eh
Sum of electronic and thermal Free Energies -704.868859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7453 0.0530 0.0011 6.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1521 -80.2991 -94.8254 -2.7155 -0.0066 -0.0006

Report data Creative Commons License
This HTML file Creative Commons License