GENERAL INFO

Title: 000025424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17532
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: -479.150751976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2177 6.5000 0.0227 6.6131

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0406 -65.3268 -59.8483 11.7198 0.0916 -0.0073

JOB |

Energies

Energy Value Units
SCF Done: -479.150753897 Eh
Zero-point correction 0.192399 Eh
Thermal correction to Energy 0.204950 Eh
Thermal correction to Enthalpy 0.205894 Eh
Thermal correction to Gibbs Free Energy 0.151286 Eh
Sum of electronic and zero-point Energies -478.958355 Eh
Sum of electronic and thermal Energies -478.945804 Eh
Sum of electronic and thermal Enthalpies -478.944859 Eh
Sum of electronic and thermal Free Energies -478.999468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1184 -6.5179 0.0082 6.6131

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8690 -66.1426 -59.8484 12.2126 -0.0619 -0.0120

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