GENERAL INFO

Title: 000073810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43191
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: -518.386593735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6601 0.0016 2.6939 7.1842

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5167 -61.7481 -68.1631 -0.8432 4.8076 -1.6099

JOB |

Energies

Energy Value Units
SCF Done: -518.386645787 Eh
Zero-point correction 0.220496 Eh
Thermal correction to Energy 0.233877 Eh
Thermal correction to Enthalpy 0.234821 Eh
Thermal correction to Gibbs Free Energy 0.179966 Eh
Sum of electronic and zero-point Energies -518.166150 Eh
Sum of electronic and thermal Energies -518.152769 Eh
Sum of electronic and thermal Enthalpies -518.151825 Eh
Sum of electronic and thermal Free Energies -518.206679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5734 -0.5061 2.8543 7.1842

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0143 -62.1055 -68.1271 0.5214 -5.6475 2.3906

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