GENERAL INFO

Title: 000291663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181735
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: -1179.70268726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3627 -2.4336 -0.2993 3.4051

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8111 -158.3304 -139.8357 -25.7231 -3.6518 1.5311

JOB |

Energies

Energy Value Units
SCF Done: -1179.70261848 Eh
Zero-point correction 0.309533 Eh
Thermal correction to Energy 0.331195 Eh
Thermal correction to Enthalpy 0.332139 Eh
Thermal correction to Gibbs Free Energy 0.258658 Eh
Sum of electronic and zero-point Energies -1179.393086 Eh
Sum of electronic and thermal Energies -1179.371424 Eh
Sum of electronic and thermal Enthalpies -1179.370480 Eh
Sum of electronic and thermal Free Energies -1179.443961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0983 -2.6688 0.2626 3.4051

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2636 -153.1696 -139.8821 25.2271 -2.6195 -2.3620

Report data Creative Commons License
This HTML file Creative Commons License