GENERAL INFO

Title: 000286870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N2O5
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: -1256.85487740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2046 0.2085 -0.3460 1.2706

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7898 -156.4577 -144.8286 -10.3804 12.1785 -5.9070

JOB |

Energies

Energy Value Units
SCF Done: -1256.85487718 Eh
Zero-point correction 0.340149 Eh
Thermal correction to Energy 0.364216 Eh
Thermal correction to Enthalpy 0.365160 Eh
Thermal correction to Gibbs Free Energy 0.286045 Eh
Sum of electronic and zero-point Energies -1256.514728 Eh
Sum of electronic and thermal Energies -1256.490661 Eh
Sum of electronic and thermal Enthalpies -1256.489717 Eh
Sum of electronic and thermal Free Energies -1256.568832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2391 -0.2794 0.0139 1.2702

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1755 -146.9173 -157.1964 -13.5291 1.5707 4.1170

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