GENERAL INFO

Title: 000213163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124981
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: -1106.93668987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5920 0.1158 -0.0669 1.5976

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0024 -123.4783 -146.3697 -6.0692 -16.6041 4.5525

JOB |

Energies

Energy Value Units
SCF Done: -1106.93670261 Eh
Zero-point correction 0.350654 Eh
Thermal correction to Energy 0.374132 Eh
Thermal correction to Enthalpy 0.375076 Eh
Thermal correction to Gibbs Free Energy 0.293563 Eh
Sum of electronic and zero-point Energies -1106.586049 Eh
Sum of electronic and thermal Energies -1106.562570 Eh
Sum of electronic and thermal Enthalpies -1106.561626 Eh
Sum of electronic and thermal Free Energies -1106.643139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5357 -0.3738 -0.2303 1.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4106 -125.5718 -144.1070 -8.2430 17.7034 1.1949

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