GENERAL INFO

Title: 000275792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173267
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: -629.446645874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0851 1.2864 2.0823 2.4491

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1228 -76.3693 -72.2021 -0.4537 -0.6981 -5.6272

JOB |

Energies

Energy Value Units
SCF Done: -629.446618515 Eh
Zero-point correction 0.201167 Eh
Thermal correction to Energy 0.215404 Eh
Thermal correction to Enthalpy 0.216349 Eh
Thermal correction to Gibbs Free Energy 0.157368 Eh
Sum of electronic and zero-point Energies -629.245452 Eh
Sum of electronic and thermal Energies -629.231214 Eh
Sum of electronic and thermal Enthalpies -629.230270 Eh
Sum of electronic and thermal Free Energies -629.289250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0927 -1.1176 -2.1773 2.4491

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1247 -75.4570 -73.2255 0.4993 0.6774 -5.9283

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