GENERAL INFO

Title: 000272161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171500
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: -1105.63217355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5656 0.1925 2.9863 10.0228

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8945 -124.2951 -141.3399 -6.5152 -2.8308 2.5492

JOB |

Energies

Energy Value Units
SCF Done: -1105.63216636 Eh
Zero-point correction 0.328533 Eh
Thermal correction to Energy 0.348898 Eh
Thermal correction to Enthalpy 0.349842 Eh
Thermal correction to Gibbs Free Energy 0.276015 Eh
Sum of electronic and zero-point Energies -1105.303633 Eh
Sum of electronic and thermal Energies -1105.283269 Eh
Sum of electronic and thermal Enthalpies -1105.282324 Eh
Sum of electronic and thermal Free Energies -1105.356152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3278 -0.3378 -3.6523 10.0231

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7729 -123.9622 -141.9032 4.9998 -5.0246 -2.7907

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