GENERAL INFO

Title: 000270357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N2O5
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: -1181.96143749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4728 -0.2118 0.3206 4.4893

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3549 -177.4828 -139.6956 11.5035 -3.3087 -0.1768

JOB |

Energies

Energy Value Units
SCF Done: -1181.96147569 Eh
Zero-point correction 0.352620 Eh
Thermal correction to Energy 0.376854 Eh
Thermal correction to Enthalpy 0.377798 Eh
Thermal correction to Gibbs Free Energy 0.296064 Eh
Sum of electronic and zero-point Energies -1181.608855 Eh
Sum of electronic and thermal Energies -1181.584622 Eh
Sum of electronic and thermal Enthalpies -1181.583678 Eh
Sum of electronic and thermal Free Energies -1181.665412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8604 -3.8444 1.3820 4.4889

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9093 -144.9295 -137.5451 -25.0924 3.3742 -4.9700

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