GENERAL INFO

Title: 000005526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -518.393791290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9563 -1.8121 -0.3794 2.6935

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9442 -71.0239 -68.0562 1.9349 5.2959 -2.1904

JOB |

Energies

Energy Value Units
SCF Done: -518.393793854 Eh
Zero-point correction 0.224748 Eh
Thermal correction to Energy 0.236527 Eh
Thermal correction to Enthalpy 0.237471 Eh
Thermal correction to Gibbs Free Energy 0.185471 Eh
Sum of electronic and zero-point Energies -518.169046 Eh
Sum of electronic and thermal Energies -518.157267 Eh
Sum of electronic and thermal Enthalpies -518.156323 Eh
Sum of electronic and thermal Free Energies -518.208322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9352 1.8338 -0.3834 2.6935

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9647 -71.1666 -68.1490 1.9819 -5.0880 2.2160

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