GENERAL INFO

Title: 000222690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132453
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: -517.225303671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2799 -1.1146 -0.8772 2.6851

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3895 -75.0392 -63.8635 -10.0198 -0.1244 -0.8506

JOB |

Energies

Energy Value Units
SCF Done: -517.225389047 Eh
Zero-point correction 0.200877 Eh
Thermal correction to Energy 0.212402 Eh
Thermal correction to Enthalpy 0.213346 Eh
Thermal correction to Gibbs Free Energy 0.163569 Eh
Sum of electronic and zero-point Energies -517.024512 Eh
Sum of electronic and thermal Energies -517.012987 Eh
Sum of electronic and thermal Enthalpies -517.012043 Eh
Sum of electronic and thermal Free Energies -517.061820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3829 -0.4644 -1.1469 2.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8753 -70.3948 -69.3937 -7.5694 -6.0117 -6.1576

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