GENERAL INFO

Title: 000088751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -781.445634386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2495 0.2468 0.4877 1.3639

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3839 -92.1098 -103.2220 1.8854 1.3570 -0.3926

JOB |

Energies

Energy Value Units
SCF Done: -781.445646268 Eh
Zero-point correction 0.212352 Eh
Thermal correction to Energy 0.226539 Eh
Thermal correction to Enthalpy 0.227484 Eh
Thermal correction to Gibbs Free Energy 0.170657 Eh
Sum of electronic and zero-point Energies -781.233295 Eh
Sum of electronic and thermal Energies -781.219107 Eh
Sum of electronic and thermal Enthalpies -781.218163 Eh
Sum of electronic and thermal Free Energies -781.274989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2605 0.1170 -0.5076 1.3639

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2214 -92.2713 -103.2269 -0.4579 1.5236 -0.5385

Report data Creative Commons License
This HTML file Creative Commons License