GENERAL INFO

Title: 000226078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134139
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: -517.112509784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3124 -0.8184 0.9004 4.4808

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3800 -67.5349 -62.7154 -0.3013 2.1970 0.0307

JOB |

Energies

Energy Value Units
SCF Done: -517.112501016 Eh
Zero-point correction 0.204578 Eh
Thermal correction to Energy 0.214046 Eh
Thermal correction to Enthalpy 0.214990 Eh
Thermal correction to Gibbs Free Energy 0.169298 Eh
Sum of electronic and zero-point Energies -516.907923 Eh
Sum of electronic and thermal Energies -516.898455 Eh
Sum of electronic and thermal Enthalpies -516.897511 Eh
Sum of electronic and thermal Free Energies -516.943203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3446 0.7249 -0.8215 4.4806

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6294 -67.5052 -62.6000 0.0901 -1.7295 0.3094

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