GENERAL INFO

Title: 000057382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: -1411.52727341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2945 -0.3297 2.4767 4.1348

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7397 -186.1637 -167.6167 15.2047 -14.8333 7.4593

JOB |

Energies

Energy Value Units
SCF Done: -1411.52708958 Eh
Zero-point correction 0.495731 Eh
Thermal correction to Energy 0.523936 Eh
Thermal correction to Enthalpy 0.524881 Eh
Thermal correction to Gibbs Free Energy 0.434015 Eh
Sum of electronic and zero-point Energies -1411.031359 Eh
Sum of electronic and thermal Energies -1411.003153 Eh
Sum of electronic and thermal Enthalpies -1411.002209 Eh
Sum of electronic and thermal Free Energies -1411.093075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1792 -0.6333 2.5646 4.1335

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6012 -182.3787 -167.2961 14.2845 -15.4919 5.7014

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