GENERAL INFO

Title: 000230716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140576
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: -629.445859028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1293 -1.0117 -0.6960 1.2348

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2507 -77.3868 -67.6249 5.8197 3.0234 -3.7710

JOB |

Energies

Energy Value Units
SCF Done: -629.445856292 Eh
Zero-point correction 0.202285 Eh
Thermal correction to Energy 0.216195 Eh
Thermal correction to Enthalpy 0.217139 Eh
Thermal correction to Gibbs Free Energy 0.158438 Eh
Sum of electronic and zero-point Energies -629.243571 Eh
Sum of electronic and thermal Energies -629.229662 Eh
Sum of electronic and thermal Enthalpies -629.228718 Eh
Sum of electronic and thermal Free Energies -629.287418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1029 0.8186 0.9193 1.2353

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5328 -75.0108 -69.6830 -5.1505 -4.4816 -5.4431

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