GENERAL INFO

Title: 000244089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO4
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: -933.830119536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3542 4.1048 -1.3308 6.1302

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0983 -127.7068 -104.6272 5.1556 4.0939 2.9569

JOB |

Energies

Energy Value Units
SCF Done: -933.830065254 Eh
Zero-point correction 0.247375 Eh
Thermal correction to Energy 0.265546 Eh
Thermal correction to Enthalpy 0.266490 Eh
Thermal correction to Gibbs Free Energy 0.198564 Eh
Sum of electronic and zero-point Energies -933.582690 Eh
Sum of electronic and thermal Energies -933.564519 Eh
Sum of electronic and thermal Enthalpies -933.563575 Eh
Sum of electronic and thermal Free Energies -933.631501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0117 2.1556 -4.1036 6.1303

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9762 -108.3556 -122.0783 1.6004 0.2404 7.3910

Report data Creative Commons License
This HTML file Creative Commons License