GENERAL INFO

Title: 000036053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 N 4 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: -1331.67437263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2782 0.4457 -1.8472 1.9204

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6093 -168.7686 -170.1329 -1.1026 9.0087 -1.6416

JOB |

Energies

Energy Value Units
SCF Done: -1331.67434698 Eh
Zero-point correction 0.400082 Eh
Thermal correction to Energy 0.427517 Eh
Thermal correction to Enthalpy 0.428462 Eh
Thermal correction to Gibbs Free Energy 0.338658 Eh
Sum of electronic and zero-point Energies -1331.274265 Eh
Sum of electronic and thermal Energies -1331.246829 Eh
Sum of electronic and thermal Enthalpies -1331.245885 Eh
Sum of electronic and thermal Free Energies -1331.335689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3276 1.6876 0.8564 1.9206

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1756 -168.6690 -170.2629 5.2782 6.1843 -0.5831

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