GENERAL INFO

Title: 000171420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 1 O 1
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: -402.760525159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2455 3.6806 0.3097 3.8979

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2587 -56.0493 -54.5609 -6.6581 -1.7034 1.7795

JOB |

Energies

Energy Value Units
SCF Done: -402.760512498 Eh
Zero-point correction 0.168333 Eh
Thermal correction to Energy 0.176938 Eh
Thermal correction to Enthalpy 0.177882 Eh
Thermal correction to Gibbs Free Energy 0.135976 Eh
Sum of electronic and zero-point Energies -402.592180 Eh
Sum of electronic and thermal Energies -402.583575 Eh
Sum of electronic and thermal Enthalpies -402.582631 Eh
Sum of electronic and thermal Free Energies -402.624536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1690 -3.6716 -0.5900 3.8981

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7375 -56.4363 -54.3975 6.1589 2.0569 1.5077

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