GENERAL INFO

Title: 000280274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17NO4
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: -1050.39266009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2847 -2.5583 -1.3022 5.1574

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1741 -117.0015 -131.3043 24.1242 -15.1506 6.0163

JOB |

Energies

Energy Value Units
SCF Done: -1050.39267783 Eh
Zero-point correction 0.311494 Eh
Thermal correction to Energy 0.332395 Eh
Thermal correction to Enthalpy 0.333339 Eh
Thermal correction to Gibbs Free Energy 0.259898 Eh
Sum of electronic and zero-point Energies -1050.081184 Eh
Sum of electronic and thermal Energies -1050.060283 Eh
Sum of electronic and thermal Enthalpies -1050.059339 Eh
Sum of electronic and thermal Free Energies -1050.132780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4722 2.1907 1.3401 5.1571

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5679 -112.4737 -131.3026 -21.4851 14.9172 4.2858

Report data Creative Commons License
This HTML file Creative Commons License