GENERAL INFO

Title: 000258425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N2O4
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: -1106.73734786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0009 0.0001 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.3935 -133.0891 -140.8490 -0.0022 -7.3836 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1106.73734143 Eh
Zero-point correction 0.347398 Eh
Thermal correction to Energy 0.369774 Eh
Thermal correction to Enthalpy 0.370718 Eh
Thermal correction to Gibbs Free Energy 0.294813 Eh
Sum of electronic and zero-point Energies -1106.389943 Eh
Sum of electronic and thermal Energies -1106.367568 Eh
Sum of electronic and thermal Enthalpies -1106.366624 Eh
Sum of electronic and thermal Free Energies -1106.442528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0009 0.0001 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.5195 -133.0893 -140.7234 0.0000 -6.4262 -0.0001

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