GENERAL INFO

Title: 000082190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52428
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: -479.081902984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0426 -0.1625 1.6317 2.6194

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9586 -63.9359 -64.2832 1.9863 5.6711 1.4270

JOB |

Energies

Energy Value Units
SCF Done: -479.081830740 Eh
Zero-point correction 0.196703 Eh
Thermal correction to Energy 0.206327 Eh
Thermal correction to Enthalpy 0.207272 Eh
Thermal correction to Gibbs Free Energy 0.161703 Eh
Sum of electronic and zero-point Energies -478.885127 Eh
Sum of electronic and thermal Energies -478.875503 Eh
Sum of electronic and thermal Enthalpies -478.874559 Eh
Sum of electronic and thermal Free Energies -478.920128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0865 0.1438 -1.5765 2.6191

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7457 -64.5407 -63.5711 -0.3064 -5.8900 0.6388

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