GENERAL INFO

Title: 000047742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31020
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: -518.400205111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7983 -1.8773 -0.0226 3.3697

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6682 -67.4005 -65.9366 5.8562 -0.1826 -0.1184

JOB |

Energies

Energy Value Units
SCF Done: -518.400198610 Eh
Zero-point correction 0.220527 Eh
Thermal correction to Energy 0.233985 Eh
Thermal correction to Enthalpy 0.234929 Eh
Thermal correction to Gibbs Free Energy 0.179485 Eh
Sum of electronic and zero-point Energies -518.179672 Eh
Sum of electronic and thermal Energies -518.166214 Eh
Sum of electronic and thermal Enthalpies -518.165270 Eh
Sum of electronic and thermal Free Energies -518.220713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8265 1.8345 -0.0310 3.3698

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1238 -67.5717 -65.9343 5.8414 0.0736 -0.0105

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