GENERAL INFO

Title: 000237109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144756
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: -629.426476022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3241 0.1438 -0.4899 0.6047

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8038 -79.7953 -66.8271 2.0183 1.7859 -3.8485

JOB |

Energies

Energy Value Units
SCF Done: -629.426479726 Eh
Zero-point correction 0.201256 Eh
Thermal correction to Energy 0.215138 Eh
Thermal correction to Enthalpy 0.216082 Eh
Thermal correction to Gibbs Free Energy 0.159325 Eh
Sum of electronic and zero-point Energies -629.225224 Eh
Sum of electronic and thermal Energies -629.211342 Eh
Sum of electronic and thermal Enthalpies -629.210397 Eh
Sum of electronic and thermal Free Energies -629.267155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4212 0.2504 -0.3545 0.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1843 -77.1918 -70.0605 0.2091 0.3451 -6.6071

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