GENERAL INFO

Title: 000269287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163726
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: -933.795641773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4980 0.9035 -0.7389 1.2690

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8805 -110.8379 -110.6798 10.4342 0.9913 -0.4022

JOB |

Energies

Energy Value Units
SCF Done: -933.795639395 Eh
Zero-point correction 0.247633 Eh
Thermal correction to Energy 0.264916 Eh
Thermal correction to Enthalpy 0.265860 Eh
Thermal correction to Gibbs Free Energy 0.200036 Eh
Sum of electronic and zero-point Energies -933.548006 Eh
Sum of electronic and thermal Energies -933.530724 Eh
Sum of electronic and thermal Enthalpies -933.529780 Eh
Sum of electronic and thermal Free Energies -933.595603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5035 0.9341 0.6961 1.2691

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6498 -110.1536 -110.6329 -10.4088 1.2784 -0.1363

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