GENERAL INFO

Title: 000014302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 N 1 O 2
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: -479.166439130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2099 -1.4395 -1.8908 2.3857

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6304 -61.7599 -61.7306 5.1887 7.2148 -1.0131

JOB |

Energies

Energy Value Units
SCF Done: -479.166382087 Eh
Zero-point correction 0.197821 Eh
Thermal correction to Energy 0.207903 Eh
Thermal correction to Enthalpy 0.208847 Eh
Thermal correction to Gibbs Free Energy 0.162012 Eh
Sum of electronic and zero-point Energies -478.968561 Eh
Sum of electronic and thermal Energies -478.958479 Eh
Sum of electronic and thermal Enthalpies -478.957535 Eh
Sum of electronic and thermal Free Energies -479.004370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1088 -1.6114 -1.7559 2.3857

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9278 -62.4275 -61.9324 5.1716 6.5377 -1.4585

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