GENERAL INFO

Title: 000223425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15NO4
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: -630.607729757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6987 -1.7208 0.8562 2.0451

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3631 -76.3582 -73.1406 7.8616 -2.3041 -4.4662

JOB |

Energies

Energy Value Units
SCF Done: -630.607735355 Eh
Zero-point correction 0.222571 Eh
Thermal correction to Energy 0.237880 Eh
Thermal correction to Enthalpy 0.238825 Eh
Thermal correction to Gibbs Free Energy 0.179091 Eh
Sum of electronic and zero-point Energies -630.385164 Eh
Sum of electronic and thermal Energies -630.369855 Eh
Sum of electronic and thermal Enthalpies -630.368911 Eh
Sum of electronic and thermal Free Energies -630.428644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6533 1.6615 -0.9974 2.0450

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0926 -76.8757 -73.0922 -7.8851 3.7170 -3.6957

Report data Creative Commons License
This HTML file Creative Commons License