GENERAL INFO

Title: 000157524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -819.394465260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8534 1.5695 -1.5040 2.3353

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2778 -112.1795 -101.8191 -23.8833 -0.1049 -2.3519

JOB |

Energies

Energy Value Units
SCF Done: -819.394453713 Eh
Zero-point correction 0.216207 Eh
Thermal correction to Energy 0.230519 Eh
Thermal correction to Enthalpy 0.231463 Eh
Thermal correction to Gibbs Free Energy 0.174049 Eh
Sum of electronic and zero-point Energies -819.178246 Eh
Sum of electronic and thermal Energies -819.163935 Eh
Sum of electronic and thermal Enthalpies -819.162991 Eh
Sum of electronic and thermal Free Energies -819.220405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6572 1.2479 1.8616 2.3355

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3297 -114.9238 -102.7453 22.1793 4.3674 -2.1869

Report data Creative Commons License
This HTML file Creative Commons License