GENERAL INFO

Title: 000238866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2O5
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: -1179.58338135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5890 -0.6117 -1.0256 1.9877

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9212 -138.5815 -162.8231 3.7367 16.7980 1.5462

JOB |

Energies

Energy Value Units
SCF Done: -1179.58338565 Eh
Zero-point correction 0.307486 Eh
Thermal correction to Energy 0.330493 Eh
Thermal correction to Enthalpy 0.331437 Eh
Thermal correction to Gibbs Free Energy 0.250943 Eh
Sum of electronic and zero-point Energies -1179.275899 Eh
Sum of electronic and thermal Energies -1179.252893 Eh
Sum of electronic and thermal Enthalpies -1179.251949 Eh
Sum of electronic and thermal Free Energies -1179.332443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7280 0.9819 -0.0309 1.9877

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0291 -148.1421 -147.6148 21.0456 -9.8209 10.0713

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