GENERAL INFO

Title: 000227752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13NO3
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: -554.309679377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5474 0.4879 -4.4077 4.4683

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7950 -61.3703 -68.6680 1.9526 -3.1081 -3.6327

JOB |

Energies

Energy Value Units
SCF Done: -554.309654302 Eh
Zero-point correction 0.196596 Eh
Thermal correction to Energy 0.209096 Eh
Thermal correction to Enthalpy 0.210040 Eh
Thermal correction to Gibbs Free Energy 0.157126 Eh
Sum of electronic and zero-point Energies -554.113058 Eh
Sum of electronic and thermal Energies -554.100558 Eh
Sum of electronic and thermal Enthalpies -554.099614 Eh
Sum of electronic and thermal Free Energies -554.152528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4887 -1.1434 4.2918 4.4683

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8811 -59.9800 -70.5108 -1.7792 2.7413 -2.6953

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