GENERAL INFO

Title: 000154553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1 O 5
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: -819.903847160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5735 -1.4109 3.6204 4.1921

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6805 -100.3281 -96.8335 -4.4606 11.1224 -2.0464

JOB |

Energies

Energy Value Units
SCF Done: -819.903895165 Eh
Zero-point correction 0.242804 Eh
Thermal correction to Energy 0.260681 Eh
Thermal correction to Enthalpy 0.261625 Eh
Thermal correction to Gibbs Free Energy 0.196476 Eh
Sum of electronic and zero-point Energies -819.661092 Eh
Sum of electronic and thermal Energies -819.643214 Eh
Sum of electronic and thermal Enthalpies -819.642270 Eh
Sum of electronic and thermal Free Energies -819.707419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4935 -0.8518 3.8234 4.1922

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3010 -100.8996 -97.6709 -3.2249 11.5689 -1.1470

Report data Creative Commons License
This HTML file Creative Commons License