GENERAL INFO

Title: 000292320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181313
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: -1226.98440280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9995 0.8285 -1.3721 2.5627

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8096 -170.4846 -163.0343 -2.3576 38.9550 5.6873

JOB |

Energies

Energy Value Units
SCF Done: -1226.98431187 Eh
Zero-point correction 0.478809 Eh
Thermal correction to Energy 0.507240 Eh
Thermal correction to Enthalpy 0.508184 Eh
Thermal correction to Gibbs Free Energy 0.415275 Eh
Sum of electronic and zero-point Energies -1226.505503 Eh
Sum of electronic and thermal Energies -1226.477072 Eh
Sum of electronic and thermal Enthalpies -1226.476127 Eh
Sum of electronic and thermal Free Energies -1226.569036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7919 0.3245 1.8030 2.5627

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0804 -163.0904 -163.9637 -24.0825 -34.4784 5.5039

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