GENERAL INFO

Title: 000118578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 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: -901.902788408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0104 1.2419 -0.0092 1.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2455 -89.7019 -111.5840 0.0417 -0.0023 0.3870

JOB |

Energies

Energy Value Units
SCF Done: -901.902786305 Eh
Zero-point correction 0.369939 Eh
Thermal correction to Energy 0.390514 Eh
Thermal correction to Enthalpy 0.391459 Eh
Thermal correction to Gibbs Free Energy 0.319211 Eh
Sum of electronic and zero-point Energies -901.532847 Eh
Sum of electronic and thermal Energies -901.512272 Eh
Sum of electronic and thermal Enthalpies -901.511328 Eh
Sum of electronic and thermal Free Energies -901.583576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2416 -0.0306 0.0009 1.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7527 -84.2483 -111.5778 0.1322 -0.5252 0.0107

Report data Creative Commons License
This HTML file Creative Commons License