GENERAL INFO

Title: 000261323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N2O4
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: -1184.20418148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0035 6.5364 -0.0130 6.5364

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9625 -165.0472 -140.2650 -0.0524 -20.8446 0.0455

JOB |

Energies

Energy Value Units
SCF Done: -1184.20443120 Eh
Zero-point correction 0.385799 Eh
Thermal correction to Energy 0.409691 Eh
Thermal correction to Enthalpy 0.410635 Eh
Thermal correction to Gibbs Free Energy 0.330367 Eh
Sum of electronic and zero-point Energies -1183.818633 Eh
Sum of electronic and thermal Energies -1183.794740 Eh
Sum of electronic and thermal Enthalpies -1183.793796 Eh
Sum of electronic and thermal Free Energies -1183.874064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 6.5365 -0.0004 6.5365

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1237 -166.0832 -144.0970 0.0110 -19.4010 -0.0055

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