GENERAL INFO

Title: 000282400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13NO2
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: -479.098687598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9475 0.2305 2.1488 2.3598

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5675 -56.3943 -65.1218 4.0404 2.2818 -2.9127

JOB |

Energies

Energy Value Units
SCF Done: -479.098680466 Eh
Zero-point correction 0.193659 Eh
Thermal correction to Energy 0.204675 Eh
Thermal correction to Enthalpy 0.205619 Eh
Thermal correction to Gibbs Free Energy 0.156727 Eh
Sum of electronic and zero-point Energies -478.905021 Eh
Sum of electronic and thermal Energies -478.894006 Eh
Sum of electronic and thermal Enthalpies -478.893062 Eh
Sum of electronic and thermal Free Energies -478.941954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0220 -0.1954 -2.1181 2.3599

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2703 -56.0244 -65.0107 -4.0307 -2.7496 -2.7592

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