GENERAL INFO

Title: 000108549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 N 3 O 4
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: -1158.44196450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9385 -2.9460 1.2533 13.3287

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6745 -148.4240 -147.9008 0.6161 2.7558 11.0305

JOB |

Energies

Energy Value Units
SCF Done: -1158.44195098 Eh
Zero-point correction 0.299110 Eh
Thermal correction to Energy 0.320168 Eh
Thermal correction to Enthalpy 0.321112 Eh
Thermal correction to Gibbs Free Energy 0.247531 Eh
Sum of electronic and zero-point Energies -1158.142841 Eh
Sum of electronic and thermal Energies -1158.121783 Eh
Sum of electronic and thermal Enthalpies -1158.120839 Eh
Sum of electronic and thermal Free Energies -1158.194420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1381 -1.8119 1.3282 13.3288

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5883 -148.8637 -147.5394 -3.1664 -0.6383 11.3270

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