GENERAL INFO

Title: 000224721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28N2O4
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: -1187.84923678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5695 4.1934 1.3888 5.1103

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3001 -149.9950 -151.0719 11.1323 -14.9666 -0.6535

JOB |

Energies

Energy Value Units
SCF Done: -1187.84922012 Eh
Zero-point correction 0.446550 Eh
Thermal correction to Energy 0.476335 Eh
Thermal correction to Enthalpy 0.477279 Eh
Thermal correction to Gibbs Free Energy 0.382495 Eh
Sum of electronic and zero-point Energies -1187.402670 Eh
Sum of electronic and thermal Energies -1187.372885 Eh
Sum of electronic and thermal Enthalpies -1187.371941 Eh
Sum of electronic and thermal Free Energies -1187.466725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6365 4.1949 1.2497 5.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6357 -150.3291 -153.7146 0.0706 -17.9209 0.9548

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