GENERAL INFO

Title: 000184499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 N 1 O 4
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: -747.200495170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2019 -1.5496 -3.2056 4.1864

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0798 -82.4945 -94.0423 -3.2437 -1.1043 -0.6030

JOB |

Energies

Energy Value Units
SCF Done: -747.200498339 Eh
Zero-point correction 0.286337 Eh
Thermal correction to Energy 0.304568 Eh
Thermal correction to Enthalpy 0.305513 Eh
Thermal correction to Gibbs Free Energy 0.236418 Eh
Sum of electronic and zero-point Energies -746.914161 Eh
Sum of electronic and thermal Energies -746.895930 Eh
Sum of electronic and thermal Enthalpies -746.894986 Eh
Sum of electronic and thermal Free Energies -746.964081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2376 -1.7764 -3.0600 4.1864

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5689 -82.2217 -94.1339 -3.1286 -0.4375 -1.1371

Report data Creative Commons License
This HTML file Creative Commons License