GENERAL INFO

Title: 000271429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172058
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: -1105.71591602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6260 -0.1087 1.3874 2.1402

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6290 -129.8837 -137.6821 7.8640 7.2667 -5.7273

JOB |

Energies

Energy Value Units
SCF Done: -1105.71588905 Eh
Zero-point correction 0.327483 Eh
Thermal correction to Energy 0.349373 Eh
Thermal correction to Enthalpy 0.350317 Eh
Thermal correction to Gibbs Free Energy 0.273233 Eh
Sum of electronic and zero-point Energies -1105.388406 Eh
Sum of electronic and thermal Energies -1105.366516 Eh
Sum of electronic and thermal Enthalpies -1105.365572 Eh
Sum of electronic and thermal Free Energies -1105.442656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6967 0.1451 -1.2965 2.1403

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1216 -129.8839 -138.8624 -7.3668 -6.4854 -6.1662

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