GENERAL INFO

Title: 000229540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H13N3O4
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: -1233.36788809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9193 -2.8266 0.0052 2.9724

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.7182 -156.7400 -148.3677 40.0133 0.0121 0.0144

JOB |

Energies

Energy Value Units
SCF Done: -1233.36788811 Eh
Zero-point correction 0.286572 Eh
Thermal correction to Energy 0.307043 Eh
Thermal correction to Enthalpy 0.307988 Eh
Thermal correction to Gibbs Free Energy 0.235240 Eh
Sum of electronic and zero-point Energies -1233.081316 Eh
Sum of electronic and thermal Energies -1233.060845 Eh
Sum of electronic and thermal Enthalpies -1233.059901 Eh
Sum of electronic and thermal Free Energies -1233.132648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9182 2.8270 -0.0052 2.9724

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.7987 -157.2227 -148.3677 -40.2690 -0.0118 0.0148

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