GENERAL INFO

Title: 000254105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157683
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: -554.223905299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0175 0.6011 0.2690 0.6588

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1407 -68.4369 -62.4334 -3.3527 -1.4385 -2.8722

JOB |

Energies

Energy Value Units
SCF Done: -554.223884905 Eh
Zero-point correction 0.193939 Eh
Thermal correction to Energy 0.208113 Eh
Thermal correction to Enthalpy 0.209057 Eh
Thermal correction to Gibbs Free Energy 0.150695 Eh
Sum of electronic and zero-point Energies -554.029946 Eh
Sum of electronic and thermal Energies -554.015772 Eh
Sum of electronic and thermal Enthalpies -554.014827 Eh
Sum of electronic and thermal Free Energies -554.073190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0973 0.0126 -0.6516 0.6590

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5757 -61.2973 -70.2268 -0.5333 -1.1001 0.6678

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