GENERAL INFO

Title: 000253248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H30N2O4
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: -1227.00791635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2248 2.1425 2.8959 3.8048

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4300 -162.9818 -159.3492 8.2447 13.3237 2.7061

JOB |

Energies

Energy Value Units
SCF Done: -1227.00788742 Eh
Zero-point correction 0.476934 Eh
Thermal correction to Energy 0.505316 Eh
Thermal correction to Enthalpy 0.506260 Eh
Thermal correction to Gibbs Free Energy 0.417136 Eh
Sum of electronic and zero-point Energies -1226.530953 Eh
Sum of electronic and thermal Energies -1226.502571 Eh
Sum of electronic and thermal Enthalpies -1226.501627 Eh
Sum of electronic and thermal Free Energies -1226.590751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1593 1.8488 3.1172 3.8051

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6674 -163.7052 -159.3456 6.4052 13.6653 1.9319

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