GENERAL INFO

Title: 000264082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167205
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: -1106.78808547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4448 -2.9237 0.9737 3.1135

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1441 -111.1981 -147.0468 -11.5994 6.3054 1.8056

JOB |

Energies

Energy Value Units
SCF Done: -1106.78810399 Eh
Zero-point correction 0.344973 Eh
Thermal correction to Energy 0.369412 Eh
Thermal correction to Enthalpy 0.370356 Eh
Thermal correction to Gibbs Free Energy 0.288270 Eh
Sum of electronic and zero-point Energies -1106.443131 Eh
Sum of electronic and thermal Energies -1106.418692 Eh
Sum of electronic and thermal Enthalpies -1106.417748 Eh
Sum of electronic and thermal Free Energies -1106.499834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4066 2.9250 0.9862 3.1134

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6552 -110.9939 -146.1530 -11.7617 -7.6987 -0.8347

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