GENERAL INFO

Title: 000014654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 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: -857.434491482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2814 1.7149 -0.1061 5.5538

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5489 -105.5172 -113.7952 -18.4361 2.1361 -0.7745

JOB |

Energies

Energy Value Units
SCF Done: -857.434510399 Eh
Zero-point correction 0.221852 Eh
Thermal correction to Energy 0.237825 Eh
Thermal correction to Enthalpy 0.238769 Eh
Thermal correction to Gibbs Free Energy 0.174806 Eh
Sum of electronic and zero-point Energies -857.212659 Eh
Sum of electronic and thermal Energies -857.196685 Eh
Sum of electronic and thermal Enthalpies -857.195741 Eh
Sum of electronic and thermal Free Energies -857.259705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2910 1.6872 0.0238 5.5536

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3144 -105.6611 -113.8754 18.8540 -0.4715 0.2256

Report data Creative Commons License
This HTML file Creative Commons License