GENERAL INFO

Title: 000260134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159735
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: -517.177145485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0227 -1.2954 0.0256 5.1872

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4139 -67.6710 -66.6724 -4.9898 0.4231 0.0373

JOB |

Energies

Energy Value Units
SCF Done: -517.177154009 Eh
Zero-point correction 0.201224 Eh
Thermal correction to Energy 0.212950 Eh
Thermal correction to Enthalpy 0.213894 Eh
Thermal correction to Gibbs Free Energy 0.162417 Eh
Sum of electronic and zero-point Energies -516.975930 Eh
Sum of electronic and thermal Energies -516.964204 Eh
Sum of electronic and thermal Enthalpies -516.963260 Eh
Sum of electronic and thermal Free Energies -517.014737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0100 -1.3429 0.0528 5.1871

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2290 -67.8372 -66.6767 -4.9768 0.3789 0.0710

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