GENERAL INFO

Title: 000156121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -629.443203969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5412 1.3748 -0.0743 1.4793

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2552 -67.4545 -76.1398 -2.7782 -3.7285 0.6286

JOB |

Energies

Energy Value Units
SCF Done: -629.443208808 Eh
Zero-point correction 0.200461 Eh
Thermal correction to Energy 0.215137 Eh
Thermal correction to Enthalpy 0.216081 Eh
Thermal correction to Gibbs Free Energy 0.158429 Eh
Sum of electronic and zero-point Energies -629.242748 Eh
Sum of electronic and thermal Energies -629.228072 Eh
Sum of electronic and thermal Enthalpies -629.227128 Eh
Sum of electronic and thermal Free Energies -629.284779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5272 1.3816 0.0371 1.4793

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1313 -67.4549 -76.2626 2.8163 -3.2094 -0.9687

Report data Creative Commons License
This HTML file Creative Commons License