GENERAL INFO

Title: 000225377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134682
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: -517.160585955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3908 2.6101 0.8025 3.0644

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6100 -71.3427 -66.4443 12.6937 -6.6703 0.4065

JOB |

Energies

Energy Value Units
SCF Done: -517.160585513 Eh
Zero-point correction 0.200777 Eh
Thermal correction to Energy 0.212347 Eh
Thermal correction to Enthalpy 0.213291 Eh
Thermal correction to Gibbs Free Energy 0.161555 Eh
Sum of electronic and zero-point Energies -516.959809 Eh
Sum of electronic and thermal Energies -516.948239 Eh
Sum of electronic and thermal Enthalpies -516.947294 Eh
Sum of electronic and thermal Free Energies -516.999030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8545 2.0426 -1.3336 3.0643

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5069 -65.9104 -65.9197 -13.3209 -4.2397 0.6514

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