GENERAL INFO

Title: 000154260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 6 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: -1444.53920442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2574 -1.6304 1.7258 4.8747

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7390 -179.2763 -165.2441 8.9624 -12.8844 -8.2127

JOB |

Energies

Energy Value Units
SCF Done: -1444.53906921 Eh
Zero-point correction 0.475393 Eh
Thermal correction to Energy 0.507286 Eh
Thermal correction to Enthalpy 0.508230 Eh
Thermal correction to Gibbs Free Energy 0.409490 Eh
Sum of electronic and zero-point Energies -1444.063676 Eh
Sum of electronic and thermal Energies -1444.031783 Eh
Sum of electronic and thermal Enthalpies -1444.030839 Eh
Sum of electronic and thermal Free Energies -1444.129579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1863 -2.4577 0.4427 4.8745

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6729 -162.6357 -182.7747 -14.1584 2.1377 1.9248

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