GENERAL INFO

Title: 000254668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13NO2
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: -517.167097263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2464 4.4378 -1.0564 5.5991

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7502 -72.3091 -66.9133 5.8174 -3.9115 1.4699

JOB |

Energies

Energy Value Units
SCF Done: -517.167093801 Eh
Zero-point correction 0.197143 Eh
Thermal correction to Energy 0.210448 Eh
Thermal correction to Enthalpy 0.211392 Eh
Thermal correction to Gibbs Free Energy 0.156011 Eh
Sum of electronic and zero-point Energies -516.969951 Eh
Sum of electronic and thermal Energies -516.956646 Eh
Sum of electronic and thermal Enthalpies -516.955701 Eh
Sum of electronic and thermal Free Energies -517.011082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4964 -4.8117 -1.4008 5.5988

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9966 -76.1075 -67.4039 -6.3059 0.5687 -3.1255

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