GENERAL INFO

Title: 000282277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22N4O7
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: -1557.04065956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2701 -3.7902 9.0690 12.2257

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8715 -181.5732 -211.4065 55.6160 -52.1674 10.8449

JOB |

Energies

Energy Value Units
SCF Done: -1557.04058017 Eh
Zero-point correction 0.411817 Eh
Thermal correction to Energy 0.439839 Eh
Thermal correction to Enthalpy 0.440783 Eh
Thermal correction to Gibbs Free Energy 0.350632 Eh
Sum of electronic and zero-point Energies -1556.628763 Eh
Sum of electronic and thermal Energies -1556.600741 Eh
Sum of electronic and thermal Enthalpies -1556.599797 Eh
Sum of electronic and thermal Free Energies -1556.689948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8775 10.4192 2.5284 12.2270

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8336 -231.9802 -182.3872 70.2690 -11.2465 -1.5983

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