GENERAL INFO

Title: 000271293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N2O4
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: -1105.58828966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9737 -0.3604 1.8695 2.1385

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4903 -137.8796 -141.1062 -5.1026 8.1670 -1.1199

JOB |

Energies

Energy Value Units
SCF Done: -1105.58831701 Eh
Zero-point correction 0.326988 Eh
Thermal correction to Energy 0.347832 Eh
Thermal correction to Enthalpy 0.348776 Eh
Thermal correction to Gibbs Free Energy 0.276832 Eh
Sum of electronic and zero-point Energies -1105.261329 Eh
Sum of electronic and thermal Energies -1105.240485 Eh
Sum of electronic and thermal Enthalpies -1105.239541 Eh
Sum of electronic and thermal Free Energies -1105.311485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7600 0.4668 1.9445 2.1393

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6214 -137.0593 -138.7628 -6.1688 -10.1075 2.3039

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