GENERAL INFO

Title: 000224387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N2O5
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: -1181.95177389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4145 3.2152 4.1980 9.1069

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8554 -151.6010 -148.6569 0.2147 15.8415 -3.7644

JOB |

Energies

Energy Value Units
SCF Done: -1181.95188707 Eh
Zero-point correction 0.353280 Eh
Thermal correction to Energy 0.376785 Eh
Thermal correction to Enthalpy 0.377729 Eh
Thermal correction to Gibbs Free Energy 0.297519 Eh
Sum of electronic and zero-point Energies -1181.598607 Eh
Sum of electronic and thermal Energies -1181.575102 Eh
Sum of electronic and thermal Enthalpies -1181.574158 Eh
Sum of electronic and thermal Free Energies -1181.654368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6132 2.7833 1.0063 9.1075

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1924 -149.2535 -141.9711 7.8511 12.0215 4.1769

Report data Creative Commons License
This HTML file Creative Commons License