GENERAL INFO

Title: 000249782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13NO4
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: -629.327553478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5785 5.3424 -0.8622 5.6370

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5618 -71.4533 -76.2248 -7.0613 1.4253 -1.1342

JOB |

Energies

Energy Value Units
SCF Done: -629.327735663 Eh
Zero-point correction 0.201442 Eh
Thermal correction to Energy 0.214127 Eh
Thermal correction to Enthalpy 0.215071 Eh
Thermal correction to Gibbs Free Energy 0.162950 Eh
Sum of electronic and zero-point Energies -629.126294 Eh
Sum of electronic and thermal Energies -629.113609 Eh
Sum of electronic and thermal Enthalpies -629.112665 Eh
Sum of electronic and thermal Free Energies -629.164786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6319 5.3954 -0.0085 5.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7567 -71.4016 -76.4725 7.3701 -0.0522 -0.0267

Report data Creative Commons License
This HTML file Creative Commons License