GENERAL INFO

Title: 000022444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19104
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: -479.034938497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0144 -4.8461 0.0178 5.2482

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0858 -70.6651 -60.5985 -1.0446 0.0100 -0.6716

JOB |

Energies

Energy Value Units
SCF Done: -479.034914109 Eh
Zero-point correction 0.192149 Eh
Thermal correction to Energy 0.204113 Eh
Thermal correction to Enthalpy 0.205057 Eh
Thermal correction to Gibbs Free Energy 0.152728 Eh
Sum of electronic and zero-point Energies -478.842765 Eh
Sum of electronic and thermal Energies -478.830801 Eh
Sum of electronic and thermal Enthalpies -478.829857 Eh
Sum of electronic and thermal Free Energies -478.882186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9823 -4.8567 -0.1619 5.2482

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9206 -71.7204 -60.5499 0.9461 0.1143 0.2915

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