GENERAL INFO

Title: 000056823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 N 4 O 6
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: -1479.38687307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1023 -8.9865 -2.9273 12.4488

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.4091 -205.9206 -181.5045 4.3460 -7.0549 -28.6815

JOB |

Energies

Energy Value Units
SCF Done: -1479.38670531 Eh
Zero-point correction 0.362559 Eh
Thermal correction to Energy 0.389984 Eh
Thermal correction to Enthalpy 0.390928 Eh
Thermal correction to Gibbs Free Energy 0.300469 Eh
Sum of electronic and zero-point Energies -1479.024146 Eh
Sum of electronic and thermal Energies -1478.996721 Eh
Sum of electronic and thermal Enthalpies -1478.995777 Eh
Sum of electronic and thermal Free Energies -1479.086236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7617 -6.1535 1.1407 12.4492

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.8033 -226.5292 -171.4855 -1.8920 -22.2149 2.0904

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