GENERAL INFO

Title: 000245047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO3
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: -858.690032953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4101 0.3677 0.8661 5.4913

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9269 -106.7990 -106.3324 9.1277 -2.9919 11.6774

JOB |

Energies

Energy Value Units
SCF Done: -858.690023427 Eh
Zero-point correction 0.243603 Eh
Thermal correction to Energy 0.260735 Eh
Thermal correction to Enthalpy 0.261679 Eh
Thermal correction to Gibbs Free Energy 0.195552 Eh
Sum of electronic and zero-point Energies -858.446421 Eh
Sum of electronic and thermal Energies -858.429289 Eh
Sum of electronic and thermal Enthalpies -858.428345 Eh
Sum of electronic and thermal Free Energies -858.494472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4099 0.6878 0.6458 5.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5069 -96.5296 -117.1289 5.9663 -7.2016 5.7028

Report data Creative Commons License
This HTML file Creative Commons License