GENERAL INFO

Title: 000273349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15NO3
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: -555.456230333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9362 -0.4772 2.5813 2.7870

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7272 -74.8738 -65.2778 -1.2105 0.9819 -0.5415

JOB |

Energies

Energy Value Units
SCF Done: -555.456222102 Eh
Zero-point correction 0.219982 Eh
Thermal correction to Energy 0.233938 Eh
Thermal correction to Enthalpy 0.234882 Eh
Thermal correction to Gibbs Free Energy 0.176684 Eh
Sum of electronic and zero-point Energies -555.236240 Eh
Sum of electronic and thermal Energies -555.222284 Eh
Sum of electronic and thermal Enthalpies -555.221340 Eh
Sum of electronic and thermal Free Energies -555.279538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9268 1.1580 2.3596 2.7870

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3151 -71.9756 -68.2405 0.2073 1.8021 4.4983

Report data Creative Commons License
This HTML file Creative Commons License