GENERAL INFO

Title: 000248989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150150
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: -933.734097872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1122 -2.1648 0.0737 7.4347

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6525 -117.0395 -109.6292 19.3698 -8.3317 -3.1846

JOB |

Energies

Energy Value Units
SCF Done: -933.734064270 Eh
Zero-point correction 0.247531 Eh
Thermal correction to Energy 0.265066 Eh
Thermal correction to Enthalpy 0.266011 Eh
Thermal correction to Gibbs Free Energy 0.199461 Eh
Sum of electronic and zero-point Energies -933.486534 Eh
Sum of electronic and thermal Energies -933.468998 Eh
Sum of electronic and thermal Enthalpies -933.468054 Eh
Sum of electronic and thermal Free Energies -933.534604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1571 -1.9666 -0.4298 7.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1820 -118.8388 -108.6401 -18.3291 -10.7343 2.2800

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