GENERAL INFO

Title: 000149590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 4 O 5
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: -1369.81306322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9672 4.5056 2.4393 5.4882

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2956 -158.3516 -175.2361 -7.2524 -11.9979 21.2807

JOB |

Energies

Energy Value Units
SCF Done: -1369.81303841 Eh
Zero-point correction 0.421216 Eh
Thermal correction to Energy 0.448364 Eh
Thermal correction to Enthalpy 0.449308 Eh
Thermal correction to Gibbs Free Energy 0.363322 Eh
Sum of electronic and zero-point Energies -1369.391822 Eh
Sum of electronic and thermal Energies -1369.364674 Eh
Sum of electronic and thermal Enthalpies -1369.363730 Eh
Sum of electronic and thermal Free Energies -1369.449716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5459 -4.8607 0.1306 5.4886

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0327 -142.1301 -190.7743 8.5816 3.1778 1.0711

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