GENERAL INFO

Title: 000079888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50976
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: -479.125173451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2941 -1.8697 -0.6451 2.3636

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3472 -63.7899 -61.6424 0.8625 2.5069 1.4404

JOB |

Energies

Energy Value Units
SCF Done: -479.125162363 Eh
Zero-point correction 0.195691 Eh
Thermal correction to Energy 0.206651 Eh
Thermal correction to Enthalpy 0.207595 Eh
Thermal correction to Gibbs Free Energy 0.157501 Eh
Sum of electronic and zero-point Energies -478.929471 Eh
Sum of electronic and thermal Energies -478.918511 Eh
Sum of electronic and thermal Enthalpies -478.917567 Eh
Sum of electronic and thermal Free Energies -478.967662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2741 -1.8429 -0.7537 2.3638

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4154 -63.9229 -61.7988 1.0322 2.3202 1.2203

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