GENERAL INFO

Title: 000269187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O3
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: -913.959800881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8972 -1.4218 0.1525 2.3758

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1417 -133.6940 -113.2150 0.1146 3.4470 9.3497

JOB |

Energies

Energy Value Units
SCF Done: -913.959833948 Eh
Zero-point correction 0.260824 Eh
Thermal correction to Energy 0.277818 Eh
Thermal correction to Enthalpy 0.278762 Eh
Thermal correction to Gibbs Free Energy 0.213134 Eh
Sum of electronic and zero-point Energies -913.699010 Eh
Sum of electronic and thermal Energies -913.682016 Eh
Sum of electronic and thermal Enthalpies -913.681071 Eh
Sum of electronic and thermal Free Energies -913.746700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0339 -1.1254 -0.4886 2.3753

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8769 -135.9971 -110.5200 -4.6504 2.2984 -4.2982

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