GENERAL INFO

Title: 000094160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 2 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: -1223.46705399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4331 -0.6823 4.5761 5.7613

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5816 -148.7304 -161.6365 -20.0503 8.3608 -7.4278

JOB |

Energies

Energy Value Units
SCF Done: -1223.46699528 Eh
Zero-point correction 0.415176 Eh
Thermal correction to Energy 0.439055 Eh
Thermal correction to Enthalpy 0.439999 Eh
Thermal correction to Gibbs Free Energy 0.361473 Eh
Sum of electronic and zero-point Energies -1223.051819 Eh
Sum of electronic and thermal Energies -1223.027940 Eh
Sum of electronic and thermal Enthalpies -1223.026996 Eh
Sum of electronic and thermal Free Energies -1223.105523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4549 -0.9158 -4.5182 5.7610

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5644 -147.3062 -162.7356 20.2747 6.7214 6.6757

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