GENERAL INFO

Title: 000297101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H30N2O5
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: -1302.16673543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0944 -3.1023 -3.8962 5.0992

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3065 -155.2875 -178.8728 3.2800 3.7965 -2.5288

JOB |

Energies

Energy Value Units
SCF Done: -1302.16663157 Eh
Zero-point correction 0.482717 Eh
Thermal correction to Energy 0.510811 Eh
Thermal correction to Enthalpy 0.511755 Eh
Thermal correction to Gibbs Free Energy 0.420217 Eh
Sum of electronic and zero-point Energies -1301.683914 Eh
Sum of electronic and thermal Energies -1301.655820 Eh
Sum of electronic and thermal Enthalpies -1301.654876 Eh
Sum of electronic and thermal Free Energies -1301.746415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2996 -4.4769 2.0685 5.1000

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7562 -159.9399 -171.8017 -5.1009 2.6918 10.1526

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